Summary

SMILES: CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3=O)O2)O)(O)C
InChI: InChI=1S/C28H36O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,20-21,32-34H,8-13H2,1-5H3/t16-,17+,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1
InChIKey: DHNMHYCYRGRLRY-WRBJHVENSA-N
DeepSMILES: CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6=O))))))O3)))))))))O)))))O)C
Scaffold Graph/Node/Bond level: O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34C(=O)C=CC(=O)C24)O1
Scaffold Graph/Node level: OC1CCCC(CC2CCC3C2CCC2C3CC3OC34C(O)CCC(O)C24)O1
Scaffold Graph level: CC1CCCC(CC2CCC3C2CCC2C3CC3CC34C(C)CCC(C)C24)C1
Functional groups: C[C@H]1O[C@@]12CC(=O)C=CC2=O; CO; CC1=C(C)C(=O)OCC1

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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

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Synonymous chemical names:
withaperuvin e, Withaperuvin E

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External chemical identifiers:
CID:CID_101293640; ChEMBL:CHEMBL4094530; ZINC:ZINC000169638122

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Chemical structure download