Summary

IMPPAT Phytochemical identifier: IMPHY009768

Phytochemical name: Cryptomerione

Synonymous chemical names:
cryptomerione

External chemical identifiers:
CID:11964091, ZINC:ZINC000013377641

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Chemical structure information

SMILES:
CC(=CCCC(=C)[C@@H]1CC=C(C(=O)C1)C)C

InChI:
InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8,14H,3,5,7,9-10H2,1-2,4H3/t14-/m1/s1

InChIKey:
FNSXIWZZZIJORF-CQSZACIVSA-N

DeepSMILES:
CC=CCCC=C)[C@@H]CC=CC=O)C6))C)))))))))C

Functional groups:
C=C(C)C, CC=C(C)C, CC=C(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Bisabolane sesquiterpenoids

NP-Likeness score: 2.775

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Chemical structure download