Summary

IMPPAT Phytochemical identifier: IMPHY004090

Phytochemical name: Dehydrotectol

Synonymous chemical names:
dehydrotectol

External chemical identifiers:
CID:3037329, ZINC:ZINC000104967861

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Chemical structure information

SMILES:
O=C1/C(=C/2C3=C(OC(C=C3)(C)C)c3c(C2=O)cccc3)/C2=C(c3c1cccc3)OC(C=C2)(C)C

InChI:
InChI=1S/C30H24O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-16H,1-4H3/b24-23+

InChIKey:
WEZUNBBCEAASKT-WCWDXBQESA-N

DeepSMILES:
O=C/C=CC=COCC=C6))C)C)))ccC6=O))cccc6)))))))))/C=Ccc6cccc6))))))OCC=C6))C)C

Functional groups:
O=C1ccC2=C(C=CCO2)/C1=C1C(=O)ccC2=C1C=CCO2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=C2C(=O)c3ccccc3C3=C2C=CCO3)C2=C(OCC=C2)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C2OCCCC2C1C1C(O)C2CCCCC2C2OCCCC21

Scaffold Graph level:
CC1C2CCCCC2C2CCCCC2C1C1C(C)C2CCCCC2C2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Bisnaphthalenes

NP-Likeness score: 0.835

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Chemical structure download