Summary

IMPPAT Phytochemical identifier: IMPHY001784

Phytochemical name: Alisol A

Synonymous chemical names:
alisol a

External chemical identifiers:
CID:15558616, ChEMBL:CHEMBL467814, ZINC:ZINC000026826077, MolPort-039-061-801

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Chemical structure information

SMILES:
O[C@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C

InChI:
InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1

InChIKey:
HNOSJVWYGXOFRP-UNPOXIGHSA-N

DeepSMILES:
O[C@H][C@H]CO)C)C))O))C[C@H]C=CC[C@H]O)[C@@H][C@][C@]6CC9))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC=C4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids, Fusidane triterpenoids

NP-Likeness score: 3.282

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Chemical structure download