Summary

IMPPAT Phytochemical identifier: IMPHY001497

Phytochemical name: Teupolioside

Synonymous chemical names:
teupolioside

External chemical identifiers:
CID:16062094, ZINC:ZINC000255264267, FDASRS:88458S9198

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[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/C35H46O20/c1-14-24(43)27(46)32(55-34-28(47)26(45)25(44)21(12-36)51-34)35(50-14)54-31-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)30(31)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1

InChIKey:
SDRRSTAVRUERNC-GUTOYVNHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[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, CO[C@H](C)OC, c/C=C/C(=O)OC, cO

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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: 1.66

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Chemical structure download