Summary

IMPPAT Phytochemical identifier: IMPHY013076

Phytochemical name: rubiarbonol A

Synonymous chemical names:
rubiarbonol a

External chemical identifiers:
CID:12019473, ChEMBL:CHEMBL467405, ChEBI:69523, ZINC:ZINC000042888015

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Chemical structure information

SMILES:
OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C

InChI:
InChI=1S/C30H50O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-25,31-34H,9-16H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1

InChIKey:
JTXWJQOIXGIONJ-MXBKMJCMSA-N

DeepSMILES:
OC[C@@]CC[C@@][C@][C@H]6[C@@H]C[C@H]9CC)C))))O)))C)CC=C[C@H]6[C@@H]O)C[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1

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: Fernane and Arborinane triterpenoids

NP-Likeness score: 3.438

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Chemical structure download