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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:18:01 UTC

Update Date

2021-09-26 23:17:13 UTC

HMDB ID

HMDB0259587

Secondary Accession Numbers

None

Metabolite Identification

Common Name

O-Desmethyl Midostaurin

Description

O-Desmethyl Midostaurin belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review very few articles have been published on O-Desmethyl Midostaurin. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-desmethyl midostaurin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically O-Desmethyl Midostaurin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309122100182D          

 42 50  0  0  0  0            999 V2000
    4.3442    0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    1.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426   -1.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -2.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -3.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -4.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -3.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
  8 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
  3 42  1  0  0  0  0
M  END

HMDB0259587
     RDKit          3D
O-Desmethyl Midostaurin
 70 78  0  0  0  0  0  0  0  0999 V2000
    2.8682    0.0013    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.1966    0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.3955   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692    0.5551   -1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    0.4579    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888    0.3188    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.3934    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3214    0.6120    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201    0.7569   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    0.6813   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.1824   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    1.2476   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8081   -5.0243   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9571   -2.6204    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4349   -0.6329    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    0.7510    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    1.4566    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9142    3.9347    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    5.1502   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    5.2147   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    4.0557   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568    2.8497   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    1.6390   -0.8602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.7683   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.5965   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2546    2.2843    1.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -0.0669    1.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -1.2007    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7284   -0.0685    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    0.8798    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    0.1474    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551    0.2819    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3567    0.6762    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443    0.9299   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    0.8021   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.3394   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    2.2142   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9714   -1.4566    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.7776   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -3.9753   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5581   -5.8988    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -3.6689    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882    3.9546    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507    6.0650    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    6.1542   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3974   -0.0446    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -1.9181    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -1.6983    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
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 10  5  1  0
 17 11  1  0
 38 19  1  0
 36 13  1  0
 25 20  1  0
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 35 30  1  0
  1 43  1  0
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  1 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
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 10 50  1  0
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 16 55  1  0
 16 56  1  0
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 21 60  1  0
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 24 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 41 68  1  0
 42 69  1  0
 42 70  1  0
M  END

  Mrv1652309122100182D          

 42 50  0  0  0  0            999 V2000
    4.3442    0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9683    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8270    5.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3757    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8747   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0426   -1.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -2.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -3.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -4.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -3.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
  8 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
  3 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259587

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C1CC2OC(C)(C1O)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28N4O4/c1-34-31(39)24(36(2)33(41)18-10-4-3-5-11-18)16-25(42-34)37-22-14-8-6-12-19(22)27-28-21(17-35-32(28)40)26-20-13-7-9-15-23(20)38(34)30(26)29(27)37/h3-15,24-25,31,39H,16-17H2,1-2H3,(H,35,40)

> <INCHI_KEY>
PXOCRDZEEXVZQC-UHFFFAOYSA-N

> <FORMULA>
C34H28N4O4

> <MOLECULAR_WEIGHT>
556.622

> <EXACT_MASS>
556.211055398

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
60.486741489871505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl}-N-methylbenzamide

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.790663374000001

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.558871405743595

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.790768868985978

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8340936920894632

> <JCHEM_POLAR_SURFACE_AREA>
88.73

> <JCHEM_REFRACTIVITY>
157.85729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl}-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259587
     RDKit          3D
O-Desmethyl Midostaurin
 70 78  0  0  0  0  0  0  0  0999 V2000
    2.8682    0.0013    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.1966    0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.3955   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692    0.5551   -1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    0.4579    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888    0.3188    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.3934    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3214    0.6120    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201    0.7569   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    0.6813   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.1824   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    1.2476   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    1.2817   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    0.1421   -2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.0697   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -2.0814   -2.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -1.1539   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -2.0828   -1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -1.4108   -0.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -2.6676   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -3.8953   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -5.0243   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -4.9854    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -3.7425    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -2.6204    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -1.2944    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.6329    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    0.7510    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    1.4566    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    2.7814   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    3.9347    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    5.1502   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    5.2147   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    4.0557   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568    2.8497   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    1.6390   -0.8602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.7683   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.5965   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920    1.1280    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    2.2843    1.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -0.0669    1.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -1.2007    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.9570    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.0685    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    0.8798    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    0.1474    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551    0.2819    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3567    0.6762    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443    0.9299   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    0.8021   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.3394   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    2.2142   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    1.0177    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656    2.1187   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -2.7069   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -1.5360   -3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -2.6704   -2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.4566    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.7776   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -3.9753   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -5.9866   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -5.8988    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -3.6689    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882    3.9546    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507    6.0650    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    6.1542   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    4.0719   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3974   -0.0446    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -1.9181    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -1.6983    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 10  5  1  0
 17 11  1  0
 38 19  1  0
 36 13  1  0
 25 20  1  0
 38 26  1  0
 42 27  1  0
 37 29  1  0
 35 30  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 41 68  1  0
 42 69  1  0
 42 70  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       8.109   1.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.597   1.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.411   0.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.999  -0.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.729   0.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.807   2.016   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.195   2.043   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.518   3.691   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.023   4.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.639   3.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.638   4.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.532   5.993   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.851   6.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.129   5.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.674   6.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.514   7.576   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.054   7.581   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.917   6.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.461   5.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.723   6.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.118   6.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.253   4.482   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.991   3.599   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.596   4.249   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.067   3.562   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.093   4.876   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.516   4.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.526   9.047   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.277   9.948   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.034   9.039   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.568   9.511   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       4.886  -2.148   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.500  -2.818   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.160  -3.014   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.546  -2.344   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.047  -4.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.320  -5.416   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.207  -6.952   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.821  -7.622   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.547  -6.756   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.660  -5.220   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.691  -0.699   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   25                                             
CONECT    3    2    4   42                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   27                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24    2   26                                                  
CONECT   26   25   18   27                                                  
CONECT   27   26   15    8                                                  
CONECT   28   17   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   16   31                                                  
CONECT   31   30                                                            
CONECT   32    4   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42    3                                                            
MASTER        0    0    0    0    0    0    0    0   42    0  100    0
END

COMPND    HMDB0259587
HETATM    1  C1  UNL     1       2.868   0.001   1.588  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.085   0.197   0.193  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.315   0.395  -0.438  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.269   0.555  -1.740  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.666   0.458   0.109  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.989   0.319   1.420  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.295   0.393   1.850  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.321   0.612   0.965  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.020   0.757  -0.374  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.724   0.681  -0.789  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.882   0.182  -0.650  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.903   1.248  -0.284  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.131   1.282  -1.412  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.172   0.142  -2.129  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.048  -1.070  -1.432  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.098  -2.081  -2.586  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.171  -1.154  -0.587  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.115  -2.083  -1.087  1.00  0.00           O  
HETATM   19  N2  UNL     1      -1.288  -1.411  -0.738  1.00  0.00           N  
HETATM   20  C15 UNL     1      -1.702  -2.668  -0.428  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.129  -3.895  -0.571  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.808  -5.024  -0.132  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.050  -4.985   0.452  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.627  -3.742   0.597  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.957  -2.620   0.163  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.305  -1.294   0.214  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.435  -0.633   0.704  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.526   0.751   0.643  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.461   1.457   0.082  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.214   2.781  -0.106  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.914   3.935   0.155  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.310   5.150  -0.192  1.00  0.00           C  
HETATM   33  C28 UNL     1      -2.064   5.215  -0.771  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.364   4.056  -1.031  1.00  0.00           C  
HETATM   35  C30 UNL     1      -1.957   2.850  -0.691  1.00  0.00           C  
HETATM   36  N3  UNL     1      -1.447   1.639  -0.860  1.00  0.00           N  
HETATM   37  C31 UNL     1      -2.353   0.768  -0.396  1.00  0.00           C  
HETATM   38  C32 UNL     1      -2.290  -0.597  -0.327  1.00  0.00           C  
HETATM   39  C33 UNL     1      -5.792   1.128   1.227  1.00  0.00           C  
HETATM   40  O4  UNL     1      -6.255   2.284   1.362  1.00  0.00           O  
HETATM   41  N4  UNL     1      -6.459  -0.067   1.641  1.00  0.00           N  
HETATM   42  C34 UNL     1      -5.647  -1.201   1.314  1.00  0.00           C  
HETATM   43  H1  UNL     1       3.307  -0.957   1.936  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.728  -0.069   1.749  1.00  0.00           H  
HETATM   45  H3  UNL     1       3.135   0.880   2.205  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.248   0.147   2.157  1.00  0.00           H  
HETATM   47  H5  UNL     1       7.555   0.282   2.903  1.00  0.00           H  
HETATM   48  H6  UNL     1       9.357   0.676   1.268  1.00  0.00           H  
HETATM   49  H7  UNL     1       8.844   0.930  -1.066  1.00  0.00           H  
HETATM   50  H8  UNL     1       6.524   0.802  -1.866  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.165   0.339  -1.707  1.00  0.00           H  
HETATM   52  H10 UNL     1       1.426   2.214  -0.200  1.00  0.00           H  
HETATM   53  H11 UNL     1       0.387   1.018   0.671  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.166   2.119  -2.072  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.979  -2.707  -2.508  1.00  0.00           H  
HETATM   56  H14 UNL     1       0.241  -1.536  -3.575  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.810  -2.670  -2.751  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.971  -1.457   0.462  1.00  0.00           H  
HETATM   59  H17 UNL     1       3.042  -1.778  -0.900  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.144  -3.975  -0.999  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.334  -5.987  -0.257  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.558  -5.899   0.787  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.609  -3.669   1.056  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.888   3.955   0.603  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.851   6.065   0.008  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.598   6.154  -1.038  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.372   4.072  -1.490  1.00  0.00           H  
HETATM   68  H26 UNL     1      -7.397  -0.045   2.108  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.166  -1.918   0.639  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.366  -1.698   2.263  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   11
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   48
CONECT    9   10   10   49
CONECT   10   50
CONECT   11   12   17   51
CONECT   12   13   52   53
CONECT   13   14   36   54
CONECT   14   15
CONECT   15   16   17   19
CONECT   16   55   56   57
CONECT   17   18   58
CONECT   18   59
CONECT   19   20   38
CONECT   20   21   21   25
CONECT   21   22   60
CONECT   22   23   23   61
CONECT   23   24   62
CONECT   24   25   25   63
CONECT   25   26
CONECT   26   27   27   38
CONECT   27   28   42
CONECT   28   29   29   39
CONECT   29   30   37
CONECT   30   31   31   35
CONECT   31   32   64
CONECT   32   33   33   65
CONECT   33   34   66
CONECT   34   35   35   67
CONECT   35   36
CONECT   36   37
CONECT   37   38   38
CONECT   39   40   40   41
CONECT   41   42   68
CONECT   42   69   70
END

HMDB0259587
     RDKit          3D
O-Desmethyl Midostaurin
 70 78  0  0  0  0  0  0  0  0999 V2000
    2.8682    0.0013    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.1966    0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.3955   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692    0.5551   -1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    0.4579    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888    0.3188    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.3934    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3214    0.6120    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201    0.7569   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    0.6813   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.1824   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    1.2476   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    1.2817   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    0.1421   -2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.0697   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -2.0814   -2.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -1.1539   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -2.0828   -1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -1.4108   -0.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -2.6676   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -3.8953   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -5.0243   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -4.9854    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -3.7425    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -2.6204    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -1.2944    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.6329    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    0.7510    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    1.4566    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    2.7814   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    3.9347    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    5.1502   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    5.2147   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    4.0557   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568    2.8497   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    1.6390   -0.8602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.7683   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.5965   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920    1.1280    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    2.2843    1.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -0.0669    1.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -1.2007    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.9570    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.0685    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    0.8798    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    0.1474    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551    0.2819    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3567    0.6762    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443    0.9299   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    0.8021   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.3394   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    2.2142   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    1.0177    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656    2.1187   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -2.7069   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -1.5360   -3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -2.6704   -2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.4566    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.7776   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -3.9753   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -5.9866   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -5.8988    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -3.6689    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882    3.9546    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507    6.0650    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    6.1542   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    4.0719   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3974   -0.0446    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -1.9181    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -1.6983    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 10  5  1  0
 17 11  1  0
 38 19  1  0
 36 13  1  0
 25 20  1  0
 38 26  1  0
 42 27  1  0
 37 29  1  0
 35 30  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 41 68  1  0
 42 69  1  0
 42 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₂₈N₄O₄

Average Molecular Weight

556.622

Monoisotopic Molecular Weight

556.211055398

IUPAC Name

N-{3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl}-N-methylbenzamide

Traditional Name

N-{3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl}-N-methylbenzamide

CAS Registry Number

Not Available

SMILES

CN(C1CC2OC(C)(C1O)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H28N4O4/c1-34-31(39)24(36(2)33(41)18-10-4-3-5-11-18)16-25(42-34)37-22-14-8-6-12-19(22)27-28-21(17-35-32(28)40)26-20-13-7-9-15-23(20)38(34)30(26)29(27)37/h3-15,24-25,31,39H,16-17H2,1-2H3,(H,35,40)

InChI Key

PXOCRDZEEXVZQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Benzamide
Benzoic acid or derivatives
Indole
Isoindole
Isoindole or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrole
Carboxamide group
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic 1,3-dipolar compound
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.89	ALOGPS
logP	4.79	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	157.86 m³·mol⁻¹	ChemAxon
Polarizability	60.49 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	259.88	30932474
DeepCCS	[M+Na]+	234.615	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-Desmethyl Midostaurin	CN(C1CC2OC(C)(C1O)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13)C(=O)C1=CC=CC=C1	5713.3	Standard polar	33892256
O-Desmethyl Midostaurin	CN(C1CC2OC(C)(C1O)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13)C(=O)C1=CC=CC=C1	4774.9	Standard non polar	33892256
O-Desmethyl Midostaurin	CN(C1CC2OC(C)(C1O)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13)C(=O)C1=CC=CC=C1	5519.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-Desmethyl Midostaurin,2TMS,isomer #1	CN(C(=O)C1=CC=CC=C1)C1CC2OC(C)(C1O[Si](C)(C)C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4969.2	Semi standard non polar	33892256
O-Desmethyl Midostaurin,2TMS,isomer #1	CN(C(=O)C1=CC=CC=C1)C1CC2OC(C)(C1O[Si](C)(C)C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4312.3	Standard non polar	33892256
O-Desmethyl Midostaurin,2TMS,isomer #1	CN(C(=O)C1=CC=CC=C1)C1CC2OC(C)(C1O[Si](C)(C)C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	5565.4	Standard polar	33892256
O-Desmethyl Midostaurin,2TBDMS,isomer #1	CN(C(=O)C1=CC=CC=C1)C1CC2OC(C)(C1O[Si](C)(C)C(C)(C)C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	5294.1	Semi standard non polar	33892256
O-Desmethyl Midostaurin,2TBDMS,isomer #1	CN(C(=O)C1=CC=CC=C1)C1CC2OC(C)(C1O[Si](C)(C)C(C)(C)C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4739.0	Standard non polar	33892256
O-Desmethyl Midostaurin,2TBDMS,isomer #1	CN(C(=O)C1=CC=CC=C1)C1CC2OC(C)(C1O[Si](C)(C)C(C)(C)C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	5665.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - O-Desmethyl Midostaurin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Desmethyl Midostaurin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Desmethyl Midostaurin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Desmethyl Midostaurin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72773923

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for O-Desmethyl Midostaurin (HMDB0259587)

MOL for HMDB0259587 (O-Desmethyl Midostaurin)

3D MOL for HMDB0259587 (O-Desmethyl Midostaurin)

3D SDF for HMDB0259587 (O-Desmethyl Midostaurin)

3D-SDF for HMDB0259587 (O-Desmethyl Midostaurin)

PDB for HMDB0259587 (O-Desmethyl Midostaurin)

3D PDB for HMDB0259587 (O-Desmethyl Midostaurin)

SMILES for HMDB0259587 (O-Desmethyl Midostaurin)

INCHI for HMDB0259587 (O-Desmethyl Midostaurin)

Structure for HMDB0259587 (O-Desmethyl Midostaurin)

3D Structure for HMDB0259587 (O-Desmethyl Midostaurin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra