Summary

IMPPAT Phytochemical identifier: IMPHY009172

Phytochemical name: Rubiatriol

Synonymous chemical names:
rubiatriol, rubiatriol (a triterpene)

External chemical identifiers:
CID:21582929, ZINC:ZINC000095914919

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Chemical structure information

SMILES:
O[C@@H]1C[C@@H]2[C@](C3=CC[C@@]4([C@]([C@@H]13)(C)CC[C@]1([C@H]4[C@H](O)C[C@@H]1C(C)C)C)C)(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C30H50O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-25,31-33H,10-16H2,1-8H3/t19-,20-,21-,22+,23+,24-,25-,27-,28-,29-,30+/m1/s1

InChIKey:
PZBGHZIQCYOWLL-GJOOHKEJSA-N

DeepSMILES:
O[C@@H]C[C@@H][C@]C=CC[C@@][C@][C@@H]%106)C)CC[C@][C@H]6[C@H]O)C[C@@H]5CC)C))))))C)))))C)))))C)CC[C@@H]C6C)C))O

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: 3.414

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Chemical structure download