Summary

IMPPAT Phytochemical identifier: IMPHY003829

Phytochemical name: Resinoside B

Synonymous chemical names:
resinoside b

External chemical identifiers:
CID:101618995

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)C2=CCC(CC2)C(O)(C)C)[C@@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C31H34O13/c1-31(2,40)16-7-3-15(4-8-16)29(39)41-13-21-23(35)25(37)26(38)30(43-21)44-28-24(36)22-19(34)11-18(33)12-20(22)42-27(28)14-5-9-17(32)10-6-14/h3,5-6,9-12,16,21,23,25-26,30,32-35,37-38,40H,4,7-8,13H2,1-2H3/t16?,21-,23+,25+,26-,30+/m1/s1

InChIKey:
XJYKKSWBSUUWAV-VDARRVNQSA-N

DeepSMILES:
Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]COC=O)C=CCCCC6))CO)C)C)))))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)C1=CCCCC1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1CCCCC1

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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: Flavonols

NP-Likeness score: 2.024

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Chemical structure download