Summary

IMPPAT Phytochemical identifier: IMPHY009437

Phytochemical name: Simiarenol

Synonymous chemical names:
simiarenol, simiarenol.

External chemical identifiers:
CID:12442794, ChEBI:81371, ZINC:ZINC000056874814, FDASRS:6OU4M247SJ, SureChEMBL:SCHEMBL2337338, MolPort-035-706-328

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Chemical structure information

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

InChI:
InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1

InChIKey:
XVXPXUMUGATHPD-JMJRLLIOSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C4CCCC4CCC3C2C1

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: Steroids and steroid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Adianane triterpenoids

NP-Likeness score: 3.036

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Chemical structure download