Summary

IMPPAT Phytochemical identifier: IMPHY001138

Phytochemical name: Scroside C

Synonymous chemical names:
scroside c

External chemical identifiers:
CID:102316528, ZINC:ZINC000255280298

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O

InChI:
InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)42)9-10-52-35-31(49)33(32(24(15-40)55-35)56-25(43)8-5-16-3-6-18(41)21(12-16)51-2)57-37-34(29(47)27(45)23(14-39)54-37)58-36-30(48)28(46)26(44)22(13-38)53-36/h3-8,11-12,22-24,26-42,44-49H,9-10,13-15H2,1-2H3/b8-5+/t22-,23-,24-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+,37+/m1/s1

InChIKey:
XFAHTHMYMDTOTE-ZRIBVGOASA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCcccccc6)O))OC)))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))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)OC1COC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

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: 1.389

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Chemical structure download