Summary

IMPPAT Phytochemical identifier: IMPHY009772

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

Synonymous chemical names:
caryophylla-4(14),8(15) dien-5α-ol, caryophylla-4(14),8(15)-dien-5alpha-ol, caryophylla-4(14),8(15)dien-5-α-ol

External chemical identifiers:
CID:101638579

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Chemical structure information

SMILES:
C=C1CC[C@@H](O)C(=C)C2C(CC1)C(C2)(C)C

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

InChIKey:
SYKFIZVLWNPGLS-JXQTWKCFSA-N

DeepSMILES:
C=CCC[C@@H]O)C=C)CCCC9))CC4)C)C

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

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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: 3.011

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Chemical structure download