Summary

IMPPAT Phytochemical identifier: IMPHY007486

Phytochemical name: Scroside B

Synonymous chemical names:
scroside b

External chemical identifiers:
CID:9831187, ZINC:ZINC000255237342

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)34)9-10-43-30-28(40)29(47-31-27(39)26(38)24(36)21(13-32)45-31)25(37)22(46-30)14-44-23(35)8-5-15-3-6-17(33)20(12-15)42-2/h3-8,11-12,21-22,24-34,36-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25-,26+,27-,28-,29+,30-,31+/m1/s1

InChIKey:
MTKGYCQUEWGDQW-CRVIUCGDSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@H]O)[C@@H]COC=O)/C=C/cccccc6)OC)))O))))))))))O[C@H][C@@H]6O))OCCcccccc6)O))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCCc2ccccc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCCC2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Phenylethanoids

NP-Likeness score: 1.55

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Chemical structure download