Summary

IMPPAT Phytochemical identifier: IMPHY006699

Phytochemical name: Bacosine

Synonymous chemical names:
bacosine

External chemical identifiers:
CID:71312547, ZINC:ZINC000071773525

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C

InChI:
InChI=1S/C30H48O3/c1-18(2)19-10-13-27(5)16-17-30(25(32)33)20(24(19)27)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1

InChIKey:
CLOUCVRNYSHRCF-CHVGUTEKSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@@]6CC%10))C=O)O)))C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: Lupane triterpenoids

NP-Likeness score: 2.94

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Chemical structure download