Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001804

Phytochemical name: Alisol B

Synonymous chemical names:
Alisol B, alisol b

External chemical identifiers:
CID:CID_15558620, ChEMBL:CHEMBL2059712, ChEBI:CHEBI:81104, ZINC:ZINC000026829933, MolPort-027-836-480

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Chemical structure information

SMILES:
O[C@H]1CC2=C(CC[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@@H](C[C@@H]([C@H]1OC1(C)C)O)C

InChI:
InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)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/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1

InChIKey:
GBJKHDVRXAVITG-UNPOXIGHSA-N

DeepSMILES:
O[C@H]CC=CCC[C@@]5[C@@][C@@H]9[C@@]C)CCC=O)C[C@@H]6CC%10)))C)C)))))))C))C))))[C@@H]C[C@@H][C@H]OC3C)C))))O)))C

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

Link to spectral information:
MSBNK-Univ_Toyama-TY000005

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC(CCCC5CO5)=C4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCC(CCCC5CO5)C4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCC(CCCC5CC5)C4CCC23)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: 3.469

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Chemical structure download