Summary

IMPPAT Phytochemical identifier: IMPHY012314

Phytochemical name: Bauerenol

Synonymous chemical names:
bauerenol, baurenol

External chemical identifiers:
CID:111220, ZINC:ZINC000006031047, SureChEMBL:SCHEMBL3176610

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(CC2)C)C

InChI:
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21+,23+,24+,25-,27-,28-,29-,30+/m1/s1

InChIKey:
TZVDWGXUGGUMCE-JVHXOXOBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Bauerane triterpenoids

NP-Likeness score: 3.401

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Chemical structure download