Summary

IMPPAT Phytochemical identifier: IMPHY000411

Phytochemical name: Physagulin-d

Synonymous chemical names:
physagulin d

External chemical identifiers:
CID:10100412, ChEBI:176250, ZINC:ZINC000095914363, FDASRS:9R2FX9KR0Y

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H]([C@H]3CC(=C(C(=O)O3)CO)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H52O10/c1-16-11-25(43-31(41)21(16)14-35)17(2)22-7-8-23-20-6-5-18-12-19(42-32-30(40)29(39)28(38)26(15-36)44-32)13-27(37)34(18,4)24(20)9-10-33(22,23)3/h5,17,19-20,22-30,32,35-40H,6-15H2,1-4H3/t17-,19+,20-,22+,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m0/s1

InChIKey:
KRHHFPJGGBLAAH-MYBCZMNMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H]CC=CC=O)O6))CO)))C))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC1=C(C)C(=O)OCC1, CC=C(C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4=CCC23)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.142

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Chemical structure download