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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:13:32 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038877

Secondary Accession Numbers

HMDB38877

Metabolite Identification

Common Name

Dihydrocycloartomunin

Description

Dihydrocycloartomunin belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, dihydrocycloartomunin is considered to be a flavonoid. Dihydrocycloartomunin has been detected, but not quantified in, breadfruits (Artocarpus altilis) and fruits. This could make dihydrocycloartomunin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydrocycloartomunin.

Structure

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


  Mrv0541 05061310432D          

 33 36  0  0  0  0            999 V2000
    6.9086   -1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  2  0  0  0  0
 20 10  1  0  0  0  0
 20 15  2  0  0  0  0
 21  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  2  0  0  0  0
 26 15  1  0  0  0  0
 26 23  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 24  2  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END

HMDB0038877
     RDKit          3D
Dihydrocycloartomunin
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.7302    1.7129   -3.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    1.1523   -2.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.7731   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    0.9463   -3.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.5554   -3.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.7255   -4.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    0.0137   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.3964   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -0.2861   -3.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -0.9389   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.0705    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -0.6814   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.1653   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2308   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.0571   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.3891    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    1.7460    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    3.1401    2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8097    2.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -1.6395    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.8172    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -2.3860    3.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -2.5432    4.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -2.7777    3.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -3.3539    4.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -2.5956    2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -2.0264    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -1.8541    0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -1.3777   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -0.3300   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    0.6741   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.8591    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    1.7146   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    2.4776   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    0.9984   -4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    2.1958   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    1.3711   -4.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.5863   -4.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -0.6405    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.4460   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    2.1047   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    3.6672    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    3.0889    2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    3.7376    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    0.7317    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    1.2164    3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -0.1726    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -1.5059    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -2.9543    5.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -3.6399    5.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -2.8971    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -2.3040   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -0.4156   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    0.1437    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    1.8865    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.7923    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614    1.6708   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    1.4566   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216    2.7073   -0.8981 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 14  3  1  0
 27 20  1  0
 13  7  1  0
 29 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
M  END


  Mrv0541 05061310432D          

 33 36  0  0  0  0            999 V2000
    6.9086   -1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  2  0  0  0  0
 20 10  1  0  0  0  0
 20 15  2  0  0  0  0
 21  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  2  0  0  0  0
 26 15  1  0  0  0  0
 26 23  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 24  2  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038877

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C2=C(OC1C=C(C)C)C=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O7/c1-12(2)6-7-14-19(31-5)11-18(29)22-24(30)23-21(8-13(3)4)32-20-10-17(28)16(27)9-15(20)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3

> <INCHI_KEY>
FIYIGIGIGDUJQB-UHFFFAOYSA-N

> <FORMULA>
C26H26O7

> <MOLECULAR_WEIGHT>
450.4804

> <EXACT_MASS>
450.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
48.417395375496554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,8-trihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
5.174283162666668

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.932141712494833

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.287434355579453

> <JCHEM_PKA_STRONGEST_BASIC>
-4.53919044457617

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
126.74199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrocycloartomunin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038877
     RDKit          3D
Dihydrocycloartomunin
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.7302    1.7129   -3.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    1.1523   -2.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.7731   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    0.9463   -3.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.5554   -3.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.7255   -4.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    0.0137   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.3964   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -0.2861   -3.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -0.9389   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.0705    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -0.6814   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.1653   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2308   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.0571   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.3891    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    1.7460    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    3.1401    2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8097    2.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -1.6395    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.8172    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -2.3860    3.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -2.5432    4.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -2.7777    3.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -3.3539    4.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -2.5956    2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -2.0264    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -1.8541    0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -1.3777   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -0.3300   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    0.6741   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.8591    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    1.7146   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    2.4776   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    0.9984   -4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    2.1958   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    1.3711   -4.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.5863   -4.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -0.6405    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.4460   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    2.1047   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    3.6672    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    3.0889    2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    3.7376    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    0.7317    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    1.2164    3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -0.1726    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -1.5059    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -2.9543    5.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -3.6399    5.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -2.8971    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -2.3040   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -0.4156   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    0.1437    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    1.8865    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.7923    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614    1.6708   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    1.4566   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216    2.7073   -0.8981 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 14  3  1  0
 27 20  1  0
 13  7  1  0
 29 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.896  -3.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.375  -2.741   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.839   8.610   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.855  10.356   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.920   1.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.392  -0.994   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.384   0.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.359   7.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.343   1.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.327   4.244   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.904   3.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.888  -2.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.351   8.901   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.888   1.625   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.847   3.371   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.831   1.625   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.822   2.789   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.896   4.535   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.400   1.916   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.839   4.535   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.855   6.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.384   4.244   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.863   5.117   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.375   5.408   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.880   2.789   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.359   3.662   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.327   0.170   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.310   2.498   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.400   5.990   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.880   6.863   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.408   0.752   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.343   5.990   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.367   2.498   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   31                                                            
CONECT    6    7   12                                                       
CONECT    7    6   14                                                       
CONECT    8   13   21                                                       
CONECT    9   15   16                                                       
CONECT   10   17   20                                                       
CONECT   11   18   19                                                       
CONECT   12    1    2    6                                                  
CONECT   13    3    4    8                                                  
CONECT   14    7   19   25                                                  
CONECT   15    9   20   26                                                  
CONECT   16    9   17   27                                                  
CONECT   17   10   16   28                                                  
CONECT   18   11   22   29                                                  
CONECT   19   11   14   31                                                  
CONECT   20   10   15   32                                                  
CONECT   21    8   23   32                                                  
CONECT   22   18   24   25                                                  
CONECT   23   21   24   26                                                  
CONECT   24   22   23   30                                                  
CONECT   25   14   22   33                                                  
CONECT   26   15   23   33                                                  
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   24                                                            
CONECT   31    5   19                                                       
CONECT   32   20   21                                                       
CONECT   33   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0038877
HETATM    1  C1  UNL     1       4.730   1.713  -3.770  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.151   1.152  -2.623  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.809   0.773  -2.546  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.990   0.946  -3.636  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.640   0.555  -3.533  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.164   0.726  -4.601  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.181   0.014  -2.352  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.127  -0.396  -2.173  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.953  -0.286  -3.091  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.563  -0.939  -0.982  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.665  -1.070   0.050  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.582  -0.681  -0.114  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.013  -0.165  -1.237  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.343   0.231  -1.366  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.271   0.057  -0.197  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.549   1.389   0.373  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.278   1.746   1.592  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.618   3.140   2.040  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.641   0.810   2.542  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.080  -1.639   1.335  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.210  -1.817   2.384  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.618  -2.386   3.595  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.284  -2.543   4.614  1.00  0.00           O  
HETATM   24  C19 UNL     1      -1.932  -2.778   3.734  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.379  -3.354   4.936  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.794  -2.596   2.679  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.395  -2.026   1.462  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.281  -1.854   0.424  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.959  -1.378  -0.854  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.846  -0.330  -1.373  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.223   0.674  -0.619  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.815   0.859   0.783  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.136   1.715  -1.221  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.062   2.478  -4.234  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.987   0.998  -4.557  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.703   2.196  -3.464  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.364   1.371  -4.554  1.00  0.00           H  
HETATM   38  H5  UNL     1      -1.069   0.586  -4.875  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.832  -0.641   0.539  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.186  -0.446  -0.582  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.024   2.105  -0.324  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.202   3.667   1.256  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.309   3.089   2.929  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.717   3.738   2.246  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.541   0.732   2.362  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.820   1.216   3.583  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.132  -0.173   2.460  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.810  -1.506   2.238  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.016  -2.954   5.486  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.343  -3.640   5.032  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.818  -2.897   2.777  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.035  -2.304  -1.520  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.182  -0.416  -2.413  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.292   0.144   1.473  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.089   1.886   1.151  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.715   0.792   0.942  1.00  0.00           H  
HETATM   57  H24 UNL     1      -5.061   1.671  -2.334  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.186   1.457  -0.973  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.822   2.707  -0.898  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   37
CONECT    5    6    7    7
CONECT    6   38
CONECT    7    8   13
CONECT    8    9    9   10
CONECT   10   11   11   29
CONECT   11   12   20
CONECT   12   13
CONECT   13   14   14
CONECT   14   15
CONECT   15   16   39   40
CONECT   16   17   17   41
CONECT   17   18   19
CONECT   18   42   43   44
CONECT   19   45   46   47
CONECT   20   21   21   27
CONECT   21   22   48
CONECT   22   23   24   24
CONECT   23   49
CONECT   24   25   26
CONECT   25   50
CONECT   26   27   27   51
CONECT   27   28
CONECT   28   29
CONECT   29   30   52
CONECT   30   31   31   53
CONECT   31   32   33
CONECT   32   54   55   56
CONECT   33   57   58   59
END

HMDB0038877
     RDKit          3D
Dihydrocycloartomunin
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.7302    1.7129   -3.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    1.1523   -2.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.7731   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    0.9463   -3.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.5554   -3.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.7255   -4.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    0.0137   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.3964   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -0.2861   -3.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -0.9389   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.0705    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -0.6814   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.1653   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2308   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.0571   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.3891    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    1.7460    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    3.1401    2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8097    2.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -1.6395    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.8172    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -2.3860    3.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -2.5432    4.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -2.7777    3.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -3.3539    4.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -2.5956    2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -2.0264    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -1.8541    0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -1.3777   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -0.3300   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    0.6741   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.8591    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    1.7146   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    2.4776   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    0.9984   -4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    2.1958   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    1.3711   -4.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.5863   -4.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -0.6405    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.4460   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    2.1047   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    3.6672    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    3.0889    2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    3.7376    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    0.7317    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    1.2164    3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -0.1726    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -1.5059    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -2.9543    5.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -3.6399    5.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -2.8971    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -2.3040   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -0.4156   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    0.1437    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    1.8865    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.7923    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614    1.6708   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    1.4566   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216    2.7073   -0.8981 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 14  3  1  0
 27 20  1  0
 13  7  1  0
 29 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3,8-Trihydroxy-10-methoxy-11-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, 9ci	HMDB

Chemical Formula

C₂₆H₂₆O₇

Average Molecular Weight

450.4804

Monoisotopic Molecular Weight

450.167853186

IUPAC Name

1,7,8-trihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

Traditional Name

dihydrocycloartomunin

CAS Registry Number

135023-16-4

SMILES

COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C2=C(OC1C=C(C)C)C=C(O)C(O)=C2

InChI Identifier

InChI=1S/C26H26O7/c1-12(2)6-7-14-19(31-5)11-18(29)22-24(30)23-21(8-13(3)4)32-20-10-17(28)16(27)9-15(20)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3

InChI Key

FIYIGIGIGDUJQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Polyol
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110931 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038877)

Cellular substructure

Membrane (HMDB: HMDB0038877)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038877)

Source

Exogenous

Food

Food (HMDB: HMDB0038877)

Fruit

Tropical fruit

Breadfruit (FooDB: FOOD00309)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038877)

Not Available

Nutrient (HMDB: HMDB0038877)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	229 - 231 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0055 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.13	ALOGPS
logP	5.17	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.74 m³·mol⁻¹	ChemAxon
Polarizability	48.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	206.57	31661259
DarkChem	[M-H]-	201.749	31661259
DeepCCS	[M+H]+	205.765	30932474
DeepCCS	[M-H]-	203.369	30932474
DeepCCS	[M-2H]-	236.252	30932474
DeepCCS	[M+Na]+	211.678	30932474
AllCCS	[M+H]+	208.7	32859911
AllCCS	[M+H-H2O]+	206.2	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.6	32859911
AllCCS	[M-H]-	204.4	32859911
AllCCS	[M+Na-2H]-	204.2	32859911
AllCCS	[M+HCOO]-	204.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrocycloartomunin	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C2=C(OC1C=C(C)C)C=C(O)C(O)=C2	5744.6	Standard polar	33892256
Dihydrocycloartomunin	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C2=C(OC1C=C(C)C)C=C(O)C(O)=C2	3992.0	Standard non polar	33892256
Dihydrocycloartomunin	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C2=C(OC1C=C(C)C)C=C(O)C(O)=C2	3965.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrocycloartomunin,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O)=C(O)C=C1OC3C=C(C)C	3744.9	Semi standard non polar	33892256
Dihydrocycloartomunin,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O)=C(O[Si](C)(C)C)C=C1OC3C=C(C)C	3792.6	Semi standard non polar	33892256
Dihydrocycloartomunin,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O[Si](C)(C)C)=C(O)C=C1OC3C=C(C)C	3787.0	Semi standard non polar	33892256
Dihydrocycloartomunin,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O[Si](C)(C)C)=C(O)C=C1OC3C=C(C)C	3674.5	Semi standard non polar	33892256
Dihydrocycloartomunin,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O)=C(O[Si](C)(C)C)C=C1OC3C=C(C)C	3690.0	Semi standard non polar	33892256
Dihydrocycloartomunin,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1OC3C=C(C)C	3693.2	Semi standard non polar	33892256
Dihydrocycloartomunin,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1OC3C=C(C)C	3638.4	Semi standard non polar	33892256
Dihydrocycloartomunin,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O)=C(O)C=C1OC3C=C(C)C	3979.7	Semi standard non polar	33892256
Dihydrocycloartomunin,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1OC3C=C(C)C	4034.2	Semi standard non polar	33892256
Dihydrocycloartomunin,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1OC3C=C(C)C	4025.2	Semi standard non polar	33892256
Dihydrocycloartomunin,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1OC3C=C(C)C	4109.7	Semi standard non polar	33892256
Dihydrocycloartomunin,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1OC3C=C(C)C	4129.8	Semi standard non polar	33892256
Dihydrocycloartomunin,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1OC3C=C(C)C	4110.9	Semi standard non polar	33892256
Dihydrocycloartomunin,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1OC3C=C(C)C	4207.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocycloartomunin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-1053900000-7e27f40fe42efc3f56ea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocycloartomunin GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-1010029000-3a4d789322e6a0b5d813	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocycloartomunin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocycloartomunin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 10V, Positive-QTOF	splash10-0udi-0201900000-80a59a60e72527372cff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 20V, Positive-QTOF	splash10-0a4j-4359700000-74438b54c4c31cbc78e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 40V, Positive-QTOF	splash10-0pxr-9410100000-ff44ec8381e51eb901d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 10V, Negative-QTOF	splash10-0002-0000900000-5bd1b534be0acac459a4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 20V, Negative-QTOF	splash10-0002-0014900000-6818314bacc11a9838eb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 40V, Negative-QTOF	splash10-0a4i-2786900000-198d6eb9947d1ae46d40	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 10V, Negative-QTOF	splash10-0002-0000900000-158c2738b67dc7435f5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 20V, Negative-QTOF	splash10-0002-0000900000-158c2738b67dc7435f5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 40V, Negative-QTOF	splash10-0a59-0190200000-91a9e8f301ad354a95cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 10V, Positive-QTOF	splash10-0udi-0000900000-30d6dbec2c40cf11fac9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 20V, Positive-QTOF	splash10-0udi-0000900000-30d6dbec2c40cf11fac9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocycloartomunin 40V, Positive-QTOF	splash10-0f79-0091600000-4863259ddafdccef92d2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB018323

KNApSAcK ID

C00004041

Chemspider ID

8247994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10072454

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872281

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dihydrocycloartomunin (HMDB0038877)

MOL for HMDB0038877 (Dihydrocycloartomunin)

3D MOL for HMDB0038877 (Dihydrocycloartomunin)

3D SDF for HMDB0038877 (Dihydrocycloartomunin)

3D-SDF for HMDB0038877 (Dihydrocycloartomunin)

PDB for HMDB0038877 (Dihydrocycloartomunin)

3D PDB for HMDB0038877 (Dihydrocycloartomunin)

SMILES for HMDB0038877 (Dihydrocycloartomunin)

INCHI for HMDB0038877 (Dihydrocycloartomunin)

Structure for HMDB0038877 (Dihydrocycloartomunin)

3D Structure for HMDB0038877 (Dihydrocycloartomunin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra