Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014355

Phytochemical name: Tenuigenin

Synonymous chemical names:
senegin, senegenin

External chemical identifiers:
CID:CID_12442762, ZINC:ZINC000034039734, FDASRS:06S1QH951L, SureChEMBL:SCHEMBL4031105, MolPort-020-005-767

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Chemical structure information

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

Functional groups:
CCl, CC(=O)O, CO, CC(=C(C)C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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

NP-Likeness score: 2.722

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Chemical structure download