Summary

IMPPAT Phytochemical identifier: IMPHY001773

Phytochemical name: Bryonolol

Synonymous chemical names:
bryonolol

External chemical identifiers:
CID:15756408, ChEMBL:CHEMBL484238, ZINC:ZINC000040939324, MolPort-039-339-171

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Chemical structure information

SMILES:
OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CCC3=C([C@]1(CC2)C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C30H50O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h22-24,31-32H,8-19H2,1-7H3/t22-,23+,24-,26+,27+,28+,29+,30-/m0/s1

InChIKey:
ZTFHGNGMNAIRAI-QWNCWLTKSA-N

DeepSMILES:
OC[C@]C)CC[C@][C@@H]C6)[C@]C)CCC=C[C@]6CC%10))C))CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3

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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Multiflorane triterpenoids

NP-Likeness score: 3.255

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Chemical structure download