Summary

IMPPAT Phytochemical identifier: IMPHY014529

Phytochemical name: Withafastuosin C

Synonymous chemical names:
withafastuosin c

External chemical identifiers:
CID:101131179, ZINC:ZINC000255205295

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Chemical structure information

SMILES:
CO[C@H]1CC(=O)[C@]2([C@]3(C1)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]1CO[C@@]2(C[C@H]1OC(=O)C2=C)C)C)C

InChI:
InChI=1S/C29H40O6/c1-15-25(31)34-22-13-27(15,3)33-14-18(22)20-7-6-19-17-11-24-29(35-24)12-16(32-5)10-23(30)28(29,4)21(17)8-9-26(19,20)2/h16-22,24H,1,6-14H2,2-5H3/t16-,17-,18-,19-,20+,21-,22+,24+,26-,27+,28-,29+/m0/s1

InChIKey:
DBRFBUJTEGCWJT-IIHIFMQASA-N

DeepSMILES:
CO[C@H]CC=O)[C@][C@]C6)O[C@@H]3C[C@@H][C@@H]7CC[C@][C@H]6CC[C@@H]5[C@@H]CO[C@@]C[C@H]6OC=O)C6=C))))))C)))))))))C))))))))))C

Functional groups:
C=C(C)C(=O)OC, CC(C)=O, COC, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CCCC(=O)C13

Scaffold Graph/Node level:
CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CCCC(O)C13

Scaffold Graph level:
CC1CC2CC(CCC2C2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1C

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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: 3.102

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Chemical structure download