Summary

IMPPAT Phytochemical identifier: IMPHY005242

Phytochemical name: Thalicogenin A1

Synonymous chemical names:
thalicogenin

External chemical identifiers:
CID:21606557

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Chemical structure information

SMILES:
OC[C@]1(C)[C@@H](O)CC[C@]23[C@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@H]([C@@H]1CCC(O1)(C)C)C)O)C

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

InChIKey:
DFTJVPYGDNTPTD-XDRHZMJUSA-N

DeepSMILES:
OC[C@]C)[C@@H]O)CC[C@@][C@H]6CC[C@@H][C@@]6C7)CC[C@][C@@]6C)C[C@@H][C@@H]5[C@@H][C@@H]CCCO5)C)C)))))C)))O))))C

Functional groups:
CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1COC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1

Scaffold Graph/Node level:
C1COC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1

Scaffold Graph level:
C1CCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1

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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: Cycloartane triterpenoids

NP-Likeness score: 2.911

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Chemical structure download