Summary

IMPPAT Phytochemical identifier: IMPHY014344

Phytochemical name: Withafastuosin F

Synonymous chemical names:
withafastuosin f (5α,6β, 12β, 21, 27-pentahydroxy-1-oxo-witha-2,24 dienolide)

External chemical identifiers:
CID:15837750, ZINC:ZINC000255219559

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Chemical structure information

SMILES:
OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)[C@H]1CC(=C(C(=O)O1)CO)C

InChI:
InChI=1S/C28H40O8/c1-14-9-21(36-25(34)16(14)12-29)17(13-30)19-7-6-18-15-10-24(33)28(35)8-4-5-22(31)27(28,3)20(15)11-23(32)26(18,19)2/h4-5,15,17-21,23-24,29-30,32-33,35H,6-13H2,1-3H3/t15-,17-,18-,19+,20-,21+,23+,24+,26-,27-,28-/m0/s1

InChIKey:
IIGAMLZDLFOICW-BRGMOJRSSA-N

DeepSMILES:
OC[C@@H][C@H]CC[C@@H][C@]5C)[C@H]O)C[C@H][C@H]6C[C@H][C@@][C@]6C)C=O)C=CC6)))))O))O))))))))))))[C@H]CC=CC=O)O6))CO)))C

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

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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: 3.426

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Chemical structure download