Summary

IMPPAT Phytochemical identifier: IMPHY002817

Phytochemical name: Chiratenol

Synonymous chemical names:
chiratenol

External chemical identifiers:
CID:14831162, ZINC:ZINC000238733810

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Chemical structure information

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

InChI:
InChI=1S/C30H50O/c1-25(2)17-18-27(5)20(19-25)11-15-29(7)22(27)9-10-23-28(6)14-13-24(31)26(3,4)21(28)12-16-30(23,29)8/h11,21-24,31H,9-10,12-19H2,1-8H3/t21-,22+,23+,24-,27-,28-,29+,30+/m0/s1

InChIKey:
YBYPZRUPFJPZSU-VTYFQIIBSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC=C[C@]6C)CCCC6)C)C)))))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C4CCCCC4CCC3C2C1

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: Gammacerane triterpenoids

NP-Likeness score: 2.889

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Chemical structure download