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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:13:01 UTC

Update Date

2021-09-26 23:17:59 UTC

HMDB ID

HMDB0260058

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Description

(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on (8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8s,10s,13s,14s,17s)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 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

  Mrv1652309122101132D          

 45 52  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1365    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256    4.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1492    5.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538    3.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774    4.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490    5.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2201    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   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  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
  6 36  1  0  0  0  0
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 38 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0260058
     RDKit          3D
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-...
 95102  0  0  0  0  0  0  0  0999 V2000
    7.4573    1.9465    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019    0.8987   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    1.4810   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    0.9508   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950   -0.2623   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705   -0.7505   -3.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   -0.8890   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885   -0.3444   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0999   -0.0459   -1.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.2057   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    1.6452   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7416    0.3758   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654   -0.8387   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
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 36 79  1  0
 36 80  1  0
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 38 84  1  0
 39 85  1  0
 39 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  1  0
M  END

  Mrv1652309122101132D          

 45 52  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256    4.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1492    5.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538    3.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774    4.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490    5.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5914    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4786    3.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6664    3.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211    6.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    7.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248    7.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566    6.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   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  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  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
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260058

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC=C3C(CCC4=CC(=O)C=CC34C)C1CCC2C(=O)CN1CCN(CC1)C1=NC(=NC(=C1)N1CCCC1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H50N6O2/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3

> <INCHI_KEY>
LBGLGTAQLROFTM-UHFFFAOYSA-N

> <FORMULA>
C37H50N6O2

> <MOLECULAR_WEIGHT>
610.847

> <EXACT_MASS>
610.399524874

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.77121325189142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),3,6-trien-5-one

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
6.342460058000002

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27215261592796

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.269311589157123

> <JCHEM_PKA_STRONGEST_BASIC>
6.542249875114328

> <JCHEM_POLAR_SURFACE_AREA>
72.88000000000001

> <JCHEM_REFRACTIVITY>
185.80270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),3,6-trien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260058
     RDKit          3D
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-...
 95102  0  0  0  0  0  0  0  0999 V2000
    7.4573    1.9465    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019    0.8987   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    1.4810   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7950   -0.2623   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7885   -0.3444   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6409   -1.0420    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899   -0.6460    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.5025    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1345    0.8364   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -0.3206    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.5757   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -0.2451    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3008   -2.1211    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5997   -0.8946   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561   -2.1633   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4588   -4.4867    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -3.4435   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5722    1.4175   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    2.5718    0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    3.9451    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952    4.6587   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2215    3.7155    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171    2.6286    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    1.4816   -0.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4559   -1.1145    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -0.1365    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8758    0.8788    1.8754 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 40  2  0
 24 41  1  0
 41 42  1  0
 17 43  1  0
 43 44  1  0
 44 45  1  0
  8  2  1  0
 45 11  1  0
 12  2  1  0
 45 15  1  0
 42 21  1  0
 40 25  1  0
 32 28  1  0
 39 35  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  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       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.302   4.447   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.353   4.025   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.772   5.452   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.717   6.667   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      14.243   6.457   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.188   7.673   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.608   9.099   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      15.553  10.315   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      17.079  10.104   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.659   8.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.714   7.462   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      19.184   8.467   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      20.252   9.578   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.637   8.906   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.427   7.380   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.911   7.109   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      14.973  11.741   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.478  12.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.366  13.646   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.793  14.227   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.786  13.049   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26                                                       
CONECT   31   22   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36    6   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   38    5   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

COMPND    HMDB0260058
HETATM    1  C1  UNL     1       7.457   1.947   0.673  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.002   0.899  -0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.243   1.481  -1.669  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.061   0.951  -2.547  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.795  -0.262  -2.264  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.570  -0.750  -3.114  1.00  0.00           O  
HETATM    7  C6  UNL     1       8.608  -0.889  -0.977  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.789  -0.344  -0.119  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.641  -1.042   1.190  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.390  -0.646   1.897  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.267  -0.502   0.891  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.572   0.557  -0.114  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.584   1.145  -0.751  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.135   0.836  -0.559  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.902  -0.321   0.380  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.148  -1.576  -0.381  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.660  -0.245   1.181  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.615  -1.174   0.727  1.00  0.00           C  
HETATM   19  O2  UNL     1       0.301  -2.121   1.486  1.00  0.00           O  
HETATM   20  C18 UNL     1      -0.141  -1.153  -0.536  1.00  0.00           C  
HETATM   21  N1  UNL     1       0.100  -0.046  -1.402  1.00  0.00           N  
HETATM   22  C19 UNL     1      -0.421   1.206  -0.902  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.645   1.645  -1.716  1.00  0.00           C  
HETATM   24  N2  UNL     1      -2.473   0.452  -1.829  1.00  0.00           N  
HETATM   25  C21 UNL     1      -3.742   0.376  -1.193  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.365  -0.839  -1.036  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.600  -0.895  -0.428  1.00  0.00           C  
HETATM   28  N3  UNL     1      -6.256  -2.163  -0.249  1.00  0.00           N  
HETATM   29  C24 UNL     1      -7.561  -2.426   0.300  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.405  -3.746   1.057  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.459  -4.487   0.131  1.00  0.00           C  
HETATM   32  C27 UNL     1      -5.680  -3.444  -0.603  1.00  0.00           C  
HETATM   33  N4  UNL     1      -6.200   0.219   0.011  1.00  0.00           N  
HETATM   34  C28 UNL     1      -5.572   1.418  -0.150  1.00  0.00           C  
HETATM   35  N5  UNL     1      -6.244   2.572   0.325  1.00  0.00           N  
HETATM   36  C29 UNL     1      -5.798   3.945   0.234  1.00  0.00           C  
HETATM   37  C30 UNL     1      -7.095   4.659  -0.176  1.00  0.00           C  
HETATM   38  C31 UNL     1      -8.221   3.715   0.206  1.00  0.00           C  
HETATM   39  C32 UNL     1      -7.517   2.629   1.001  1.00  0.00           C  
HETATM   40  N6  UNL     1      -4.371   1.482  -0.740  1.00  0.00           N  
HETATM   41  C33 UNL     1      -1.937  -0.627  -2.622  1.00  0.00           C  
HETATM   42  C34 UNL     1      -0.436  -0.346  -2.733  1.00  0.00           C  
HETATM   43  C35 UNL     1       2.020  -0.640   2.626  1.00  0.00           C  
HETATM   44  C36 UNL     1       3.456  -1.115   2.519  1.00  0.00           C  
HETATM   45  C37 UNL     1       3.961  -0.136   1.492  1.00  0.00           C  
HETATM   46  H1  UNL     1       7.978   2.800   0.197  1.00  0.00           H  
HETATM   47  H2  UNL     1       6.569   2.385   1.202  1.00  0.00           H  
HETATM   48  H3  UNL     1       8.167   1.482   1.380  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.732   2.383  -1.946  1.00  0.00           H  
HETATM   50  H5  UNL     1       8.226   1.406  -3.541  1.00  0.00           H  
HETATM   51  H6  UNL     1       9.156  -1.814  -0.736  1.00  0.00           H  
HETATM   52  H7  UNL     1       8.553  -0.926   1.828  1.00  0.00           H  
HETATM   53  H8  UNL     1       7.540  -2.137   0.932  1.00  0.00           H  
HETATM   54  H9  UNL     1       6.093  -1.521   2.548  1.00  0.00           H  
HETATM   55  H10 UNL     1       6.488   0.211   2.568  1.00  0.00           H  
HETATM   56  H11 UNL     1       5.200  -1.464   0.372  1.00  0.00           H  
HETATM   57  H12 UNL     1       4.813   1.915  -1.474  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.776   0.567  -1.596  1.00  0.00           H  
HETATM   59  H14 UNL     1       2.584   1.738  -0.265  1.00  0.00           H  
HETATM   60  H15 UNL     1       3.929  -1.375  -1.180  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.252  -1.843  -0.964  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.415  -2.454   0.225  1.00  0.00           H  
HETATM   63  H18 UNL     1       1.262   0.811   1.200  1.00  0.00           H  
HETATM   64  H19 UNL     1      -0.021  -2.120  -1.064  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.263  -1.134  -0.320  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.318   2.024  -0.959  1.00  0.00           H  
HETATM   67  H22 UNL     1      -0.837   1.067   0.138  1.00  0.00           H  
HETATM   68  H23 UNL     1      -1.380   2.041  -2.698  1.00  0.00           H  
HETATM   69  H24 UNL     1      -2.140   2.441  -1.121  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.949  -1.776  -1.363  1.00  0.00           H  
HETATM   71  H26 UNL     1      -8.319  -2.552  -0.479  1.00  0.00           H  
HETATM   72  H27 UNL     1      -7.874  -1.687   1.072  1.00  0.00           H  
HETATM   73  H28 UNL     1      -8.393  -4.212   1.141  1.00  0.00           H  
HETATM   74  H29 UNL     1      -7.005  -3.595   2.060  1.00  0.00           H  
HETATM   75  H30 UNL     1      -7.080  -5.136  -0.541  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.803  -5.168   0.742  1.00  0.00           H  
HETATM   77  H32 UNL     1      -5.739  -3.621  -1.675  1.00  0.00           H  
HETATM   78  H33 UNL     1      -4.624  -3.510  -0.230  1.00  0.00           H  
HETATM   79  H34 UNL     1      -5.423   4.351   1.191  1.00  0.00           H  
HETATM   80  H35 UNL     1      -5.033   4.108  -0.546  1.00  0.00           H  
HETATM   81  H36 UNL     1      -7.156   5.620   0.372  1.00  0.00           H  
HETATM   82  H37 UNL     1      -7.099   4.815  -1.265  1.00  0.00           H  
HETATM   83  H38 UNL     1      -9.005   4.220   0.806  1.00  0.00           H  
HETATM   84  H39 UNL     1      -8.650   3.236  -0.710  1.00  0.00           H  
HETATM   85  H40 UNL     1      -7.469   2.948   2.044  1.00  0.00           H  
HETATM   86  H41 UNL     1      -8.071   1.651   0.900  1.00  0.00           H  
HETATM   87  H42 UNL     1      -2.107  -1.590  -2.145  1.00  0.00           H  
HETATM   88  H43 UNL     1      -2.315  -0.647  -3.663  1.00  0.00           H  
HETATM   89  H44 UNL     1      -0.267   0.469  -3.435  1.00  0.00           H  
HETATM   90  H45 UNL     1       0.054  -1.258  -3.100  1.00  0.00           H  
HETATM   91  H46 UNL     1       1.334  -1.420   3.010  1.00  0.00           H  
HETATM   92  H47 UNL     1       1.991   0.284   3.220  1.00  0.00           H  
HETATM   93  H48 UNL     1       3.562  -2.159   2.233  1.00  0.00           H  
HETATM   94  H49 UNL     1       4.019  -0.929   3.468  1.00  0.00           H  
HETATM   95  H50 UNL     1       3.876   0.879   1.875  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    8   12
CONECT    3    4    4   49
CONECT    4    5   50
CONECT    5    6    6    7
CONECT    7    8    8   51
CONECT    8    9
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   45   56
CONECT   12   13   13
CONECT   13   14   57
CONECT   14   15   58   59
CONECT   15   16   17   45
CONECT   16   60   61   62
CONECT   17   18   43   63
CONECT   18   19   19   20
CONECT   20   21   64   65
CONECT   21   22   42
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   41
CONECT   25   26   26   40
CONECT   26   27   70
CONECT   27   28   33   33
CONECT   28   29   32
CONECT   29   30   71   72
CONECT   30   31   73   74
CONECT   31   32   75   76
CONECT   32   77   78
CONECT   33   34
CONECT   34   35   40   40
CONECT   35   36   39
CONECT   36   37   79   80
CONECT   37   38   81   82
CONECT   38   39   83   84
CONECT   39   85   86
CONECT   41   42   87   88
CONECT   42   89   90
CONECT   43   44   91   92
CONECT   44   45   93   94
CONECT   45   95
END

HMDB0260058
     RDKit          3D
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-...
 95102  0  0  0  0  0  0  0  0999 V2000
    7.4573    1.9465    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019    0.8987   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    1.4810   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    0.9508   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950   -0.2623   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705   -0.7505   -3.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   -0.8890   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885   -0.3444   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6409   -1.0420    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899   -0.6460    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.5025    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    0.5569   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    1.1451   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀N₆O₂

Average Molecular Weight

610.847

Monoisotopic Molecular Weight

610.399524874

IUPAC Name

14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),3,6-trien-5-one

Traditional Name

14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),3,6-trien-5-one

CAS Registry Number

Not Available

SMILES

CC12CC=C3C(CCC4=CC(=O)C=CC34C)C1CCC2C(=O)CN1CCN(CC1)C1=NC(=NC(=C1)N1CCCC1)N1CCCC1

InChI Identifier

InChI=1S/C37H50N6O2/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3

InChI Key

LBGLGTAQLROFTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
Delta-1,4-steroid
N-arylpiperazine
Dialkylarylamine
Aminopyrimidine
N-alkylpiperazine
1,4-diazinane
Piperazine
Pyrimidine
Imidolactam
Pyrrolidine
Alpha-aminoketone
Heteroaromatic compound
Tertiary amine
Cyclic ketone
Tertiary aliphatic amine
Ketone
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Amine
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	5.26	ALOGPS
logP	6.34	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	18.27	ChemAxon
pKa (Strongest Basic)	6.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	185.8 m³·mol⁻¹	ChemAxon
Polarizability	71.77 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	242.115	32859911
AllCCS	[M+H-H2O]+	241.344	32859911
AllCCS	[M+Na]+	242.983	32859911
AllCCS	[M+NH4]+	242.795	32859911
AllCCS	[M-H]-	212.126	32859911
AllCCS	[M+Na-2H]-	215.395	32859911
AllCCS	[M+HCOO]-	219.11	32859911
DeepCCS	[M-2H]-	276.052	30932474
DeepCCS	[M+Na]+	250.967	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one	CC12CC=C3C(CCC4=CC(=O)C=CC34C)C1CCC2C(=O)CN1CCN(CC1)C1=NC(=NC(=C1)N1CCCC1)N1CCCC1	4423.6	Standard polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one	CC12CC=C3C(CCC4=CC(=O)C=CC34C)C1CCC2C(=O)CN1CCN(CC1)C1=NC(=NC(=C1)N1CCCC1)N1CCCC1	5389.6	Standard non polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one	CC12CC=C3C(CCC4=CC(=O)C=CC34C)C1CCC2C(=O)CN1CCN(CC1)C1=NC(=NC(=C1)N1CCCC1)N1CCCC1	5767.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(=C(CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C)CCC12	5412.8	Semi standard non polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(=C(CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C)CCC12	5177.1	Standard non polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(=C(CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C)CCC12	6573.1	Standard polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(C(=CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C)CCC12	5537.2	Semi standard non polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(C(=CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C)CCC12	5210.6	Standard non polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(C(=CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C)CCC12	6541.3	Standard polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(=C(CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C(C)(C)C)CCC12	5663.5	Semi standard non polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(=C(CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C(C)(C)C)CCC12	5423.8	Standard non polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(=C(CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C(C)(C)C)CCC12	6680.4	Standard polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(C(=CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C(C)(C)C)CCC12	5776.9	Semi standard non polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(C(=CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C(C)(C)C)CCC12	5428.4	Standard non polar	33892256
(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(C(=CN3CCN(C4=CC(N5CCCC5)=NC(N5CCCC5)=N4)CC3)O[Si](C)(C)C(C)(C)C)CCC12	6652.1	Standard polar	33892256

Spectra

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

5420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5622

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 (8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (HMDB0260058)

MOL for HMDB0260058 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

3D MOL for HMDB0260058 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

3D SDF for HMDB0260058 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

3D-SDF for HMDB0260058 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

PDB for HMDB0260058 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

3D PDB for HMDB0260058 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

SMILES for HMDB0260058 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

INCHI for HMDB0260058 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

Structure for HMDB0260058 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

3D Structure for HMDB0260058 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized