Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018075

Phytochemical name: Caryophylla-4(12),8(13)-dien-5-ol

Synonymous chemical names:
Caryophylla-4(12),8(13)-dien-5-ol

External chemical identifiers:
CID:CID_91753606

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Chemical structure information

SMILES:
OC1CCC(=C)[C@@H]2[C@@H](CCC1=C)C(C2)(C)C

InChI:
InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3/t12-,13-,14?/m1/s1

InChIKey:
CIIYOYPOMGIECX-ZFXTZCCVSA-N

DeepSMILES:
OCCCC=C)[C@@H][C@@H]CCC9=C))))CC4)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC(=C)C2CCC2CC1

Scaffold Graph/Node level:
CC1CCCC(C)C2CCC2CC1

Scaffold Graph level:
CC1CCCC(C)C2CCC2CC1

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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: Caryophyllane sesquiterpenoids

NP-Likeness score: 3.122

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Chemical structure download