Summary

IMPPAT Phytochemical identifier: IMPHY001238

Phytochemical name: Cryptocaryone

Synonymous chemical names:
cryptocaryone

External chemical identifiers:
CID:10379026, ChEMBL:CHEMBL1782085, ZINC:ZINC000013411200

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Chemical structure information

SMILES:
O/C(=C/1C(=O)C=C[C@H]2[C@@H]1CC(=O)O2)/C=C/c1ccccc1

InChI:
InChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m0/s1

InChIKey:
PTLQMLWEJRHXDU-VHIARPGFSA-N

DeepSMILES:
O/C=CC=O)C=C[C@H][C@@H]6CC=O)O5)))))))))/C=C/cccccc6

Functional groups:
CC(=O)OC, c/C=C/C(O)=C1CCC=CC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(=CC=Cc3ccccc3)C(=O)C=CC2O1

Scaffold Graph/Node level:
OC1CC2C(CCC(O)C2CCCC2CCCCC2)O1

Scaffold Graph level:
CC1CC2CCC(C)C(CCCC3CCCCC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.759

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Chemical structure download