Summary

IMPPAT Phytochemical identifier: IMPHY005202

Phytochemical name: Sapogenin A

Synonymous chemical names:
sapogenin a

External chemical identifiers:
CID:23265676, ZINC:ZINC000255222957

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Chemical structure information

SMILES:
O[C@H]1C[C@@]2([C@]([C@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)(C)CC=C1[C@H]2C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C

InChI:
InChI=1S/C30H50O5/c1-25(2)21(33)10-12-27(5)17-9-13-28(6)24(30(8)14-11-22(35-30)26(3,4)34)20(32)16-29(28,7)18(17)15-19(31)23(25)27/h9,18-24,31-34H,10-16H2,1-8H3/t18-,19+,20+,21+,22-,23+,24+,27-,28-,29+,30+/m1/s1

InChIKey:
KNESISUQBYQIIU-VQZKCCIMSA-N

DeepSMILES:
O[C@H]C[C@@][C@][C@H]5[C@]C)CC[C@@H]O5)CO)C)C)))))))C)CC=C[C@H]6C[C@H]O)[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C

Functional groups:
CC=C(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC(C3CCCO3)C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCCO3)CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.34

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Chemical structure download