Summary

IMPPAT Phytochemical identifier: IMPHY014530

Phytochemical name: Withametelin H

Synonymous chemical names:
withametelin h

External chemical identifiers:
CID:101131180, ZINC:ZINC000238730746

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Chemical structure information

SMILES:
COCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)CO

InChI:
InChI=1S/C29H42O7/c1-16-12-23(36-26(33)19(16)15-35-4)18(14-30)21-8-7-20-17-13-25(32)29(34)10-5-6-24(31)28(29,3)22(17)9-11-27(20,21)2/h5-6,17-18,20-23,25,30,32,34H,7-15H2,1-4H3/t17-,18-,20-,21+,22-,23+,25+,27-,28-,29-/m0/s1

InChIKey:
XZAZAOLSGSUKBT-GNMXKYBVSA-N

DeepSMILES:
COCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H][C@@][C@]6C)C=O)C=CC6)))))O))O))))))))))))CO

Functional groups:
CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)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: 3.299

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Chemical structure download