Summary

IMPPAT Phytochemical identifier: IMPHY002694

Phytochemical name: (+)-16-Gammaceren-3beta-ol

Synonymous chemical names:
gammacer-16-en-3-beta-ol, gammacer-16-en-3β-ol

External chemical identifiers:
CID:14447659, ZINC:ZINC000034300427

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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)CCCC1(C)C)C)C

InChI:
InChI=1S/C30H50O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h12,21-24,31H,9-11,13-19H2,1-8H3/t21-,22+,23+,24-,27-,28-,29+,30+/m0/s1

InChIKey:
PUTXDAKUBZBEOG-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)CCCC6C)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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Gammacerane triterpenoids

NP-Likeness score: 2.794

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Chemical structure download