Summary

IMPPAT Phytochemical identifier: IMPHY017614

Phytochemical name: Caryophylla-4(14),8(15)-dien-5beta-ol

Synonymous chemical names:
caryophylla-4(14),8(15)-dien-5 β-ol, caryophylla-4(14),8(15)-dien-5,β-ol, caryophylla-4(14),8(15)-dien-5-β-ol, caryophylla-4(14),8(15)-dien-5.β-ol, caryophylla-4(14),8(15)-dien-5β-ol, caryophylla-4(14),8(15)-diene-5-β-ol

External chemical identifiers:
CID:6429048

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Chemical structure information

SMILES:
C=C1CC[C@@H](O)C(=C)CCCC(CC1)(C)C

InChI:
InChI=1S/C15H26O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h14,16H,1-2,5-11H2,3-4H3/t14-/m1/s1

InChIKey:
MRNBNSIHBSPJFJ-CQSZACIVSA-N

DeepSMILES:
C=CCC[C@@H]O)C=C)CCCCCC%11))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCCCC(=C)CCC1

Scaffold Graph/Node level:
CC1CCCCCCC(C)CCC1

Scaffold Graph level:
CC1CCCCCCC(C)CCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Humulane sesquiterpenoids

NP-Likeness score: 2.668

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Chemical structure download