Summary

IMPPAT Phytochemical identifier: IMPHY002177

Phytochemical name: Cryptomerone

Synonymous chemical names:
cryptomerone

External chemical identifiers:
CID:101297688, ZINC:ZINC000013482204

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Chemical structure information

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

InChI:
InChI=1S/C15H24O3/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8,12,14,17-18H,1,5-7,9H2,2-4H3/t12-,14+/m1/s1

InChIKey:
LDDORMALZFELGA-OCCSQVGLSA-N

DeepSMILES:
C=C[C@H]CC=O)C=C[C@@H]6O)))C)))))CCCCO)C)C

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

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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: 2.562

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Chemical structure download