Summary

IMPPAT Phytochemical identifier: IMPHY013165

Phytochemical name: Alisol C monoacetate

Synonymous chemical names:
alisol c monoacetate

External chemical identifiers:
CID:14036813, ChEMBL:CHEMBL4441811, ZINC:ZINC000026832141, MolPort-028-754-165

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Chemical structure information

SMILES:
CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C

InChI:
InChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26+,27-,30+,31+,32+/m1/s1

InChIKey:
KOOCQNIPRJEMDH-QSKXMHMESA-N

DeepSMILES:
CC=O)O[C@H][C@H]OC3C)C))))C[C@H]C=CC[C@H]O)[C@@H][C@][C@]6CC9=O)))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, CC1(C)O[C@@H]1C, CC1=C(C)C(=O)CC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CC(=O)C(CCCC5CO5)=C4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(CCCC4CO4)C(O)CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(CCCC4CC4)C(C)CC23)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: 3.216

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Chemical structure download