Summary

IMPPAT Phytochemical identifier: IMPHY009194

Phytochemical name: Rocymosin B

Synonymous chemical names:
rocymosin b

External chemical identifiers:
CID:42607726

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Chemical structure information

SMILES:
OCC1OC(Oc2cc(O)ccc2C(=O)CC(c2ccc(cc2)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C21H24O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-12(24)5-6-13(16)15(26)8-14(25)10-1-3-11(23)4-2-10/h1-7,14,17-25,27-29H,8-9H2

InChIKey:
QDEYVZIVDAYDHY-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccO)ccc6C=O)CCcccccc6))O)))))O)))))))))))CCC6O))O))O

Functional groups:
CO, cC(C)=O, cO, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)c1ccccc1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.516

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Chemical structure download