Summary

SMILES: ClC[C@H]1C[C@H]2[C@@](C3=C1[C@@H]1CC(C)(C)CC[C@@]1(CC3)C(=O)O)(C)CC[C@@H]1[C@]2(C)C[C@H](O)[C@@H]([C@@]1(C)C(=O)O)O
InChI: InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1
InChIKey: CWHJIJJSDGEHNS-MYLFLSLOSA-N
DeepSMILES: ClC[C@H]C[C@H][C@@]C=C6[C@@H]CCC)C)CC[C@@]6CC%10))C=O)O))))))))))C)CC[C@@H][C@]6C)C[C@H]O)[C@@H][C@@]6C)C=O)O)))O
Scaffold Graph/Node/Bond level: C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Functional groups: CC(=O)O; CC(C)=C(C)C; CCl; CO

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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: Hydroxysteroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids

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Synonymous chemical names:
senegenin, senegin

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External chemical identifiers:
CID:12442762; ZINC:ZINC000034039734; FDASRS:06S1QH951L; SureChEMBL:SCHEMBL4031105; MolPort-020-005-767

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Chemical structure download