Summary

IMPPAT Phytochemical identifier: IMPHY011095

Phytochemical name: Spergulagenin A

Synonymous chemical names:
spergulagenin a, spergulagenin-a

External chemical identifiers:
CID:21679137, ZINC:ZINC000255197318

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Chemical structure information

SMILES:
O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@@](C)(CC3)C(=O)C)C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C30H50O4/c1-17(31)26(4)13-14-28(6)23(26)19(33)16-30(8)24(28)18(32)15-21-27(5)11-10-22(34)25(2,3)20(27)9-12-29(21,30)7/h18-24,32-34H,9-16H2,1-8H3/t18-,19+,20+,21-,22+,23+,24-,26+,27+,28+,29-,30-/m1/s1

InChIKey:
AWCCLWPHALOMSP-JCIKFPHQSA-N

DeepSMILES:
O[C@H]C[C@]C)[C@@H][C@@][C@@H]6[C@@]C)CC5))C=O)C))))C))[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: Oxosteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Abeolupane triterpenoids

NP-Likeness score: 2.863

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Chemical structure download