Summary

IMPPAT Phytochemical identifier: IMPHY009243

Phytochemical name: Sarothranol

Synonymous chemical names:
sarothranol, sarothranol [8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-2h,6h-benzo[1,2-b_5,4-b]dipyran-6-one]

External chemical identifiers:
CID:9977173, ZINC:ZINC000014691672

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)c1ccc(c(c1)O)O

InChI:
InChI=1S/C21H18O7/c1-21(2)7-6-11-14(28-21)9-15-16(17(11)24)18(25)20(26-3)19(27-15)10-4-5-12(22)13(23)8-10/h4-9,22-24H,1-3H3

InChIKey:
PKBDGQRRPFRWSU-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6)OCC=C6))C)C)))))))))cccccc6)O))O

Functional groups:
c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 2.364

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Chemical structure download