Summary

IMPPAT Phytochemical identifier: IMPHY000159

Phytochemical name: (+)-Tephrosone

Synonymous chemical names:
(+) tephrosone, (+)-tephrosone

External chemical identifiers:
CID:10569999, ChEBI:66201, ZINC:ZINC000014721518

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Chemical structure information

SMILES:
O[C@H]1[C@H]2[C@@H](OC1(C)C)Oc1c2c(O)c(cc1)C(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1

InChIKey:
BIKNREOOENVYGF-ZLMOQVSZSA-N

DeepSMILES:
O[C@H][C@H][C@@H]OC5C)C)))Occ5cO)ccc6))C=O)/C=C/cccccc6

Functional groups:
CO, c/C=C/C(c)=O, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)C1CCOC1O2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OC3OCCC3C2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.737

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Chemical structure download