Summary

IMPPAT Phytochemical identifier: IMPHY002619

Phytochemical name: Withacoagin

Synonymous chemical names:
withacoagin

External chemical identifiers:
CID:14236709, ZINC:ZINC000095919407, FDASRS:P6T7X0Q5M9

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Chemical structure information

SMILES:
CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C[C@@]2([C@]1(C)C(=O)C=CC2)O)(O)C

InChI:
InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-9-8-19-18-10-14-28(32)12-6-7-22(29)26(28,4)20(18)11-13-25(19,21)3/h6-7,10,14,18-21,23,31-32H,8-9,11-13,15H2,1-5H3/t18-,19-,20-,21-,23+,25-,26-,27+,28-/m0/s1

InChIKey:
UYRXFMXVVKNLDH-VHXUWDKCSA-N

DeepSMILES:
CC=CC)C=O)O[C@H]C6)[C@@][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C=C[C@@][C@]6C)C=O)C=CC6)))))O)))))))))))))O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C4C=CC5CC=CC(=O)C5C4CCC23)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: 3.474

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Chemical structure download