Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001344

Phytochemical name: Bicyclo[7.2.0]undecan-5-ol, 10,10-dimethyl-2,6-bis(methylene)-

Synonymous chemical names:
caryophylladienol ii, caryophylladienol-ii, caryophylladienol ii, caryophylla-2(12),6(13)-dien-5α-ol (=caryophylladienol-ii), Caryophylla-3(15),7(14)-dien-6-ol, caryophylla-2(12),6(13)-dien-5 α-ol (=caryophylladienol–ii), caryophylla-4(12),8(13)-dien-5-alpha-ol, caryophylla-3(15),7(14)-dien-6-ol, caryophylla-2(12),6(13)-dien-5α-ol (= caryophylladienol ii)

External chemical identifiers:
CID:CID_527418, SureChEMBL:SCHEMBL11307470

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Chemical structure information

SMILES:
OC1CCC(=C)C2C(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

InChIKey:
CIIYOYPOMGIECX-UHFFFAOYSA-N

DeepSMILES:
OCCCC=C)CCCCC9=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