Summary

IMPPAT Phytochemical identifier: IMPHY001257

Phytochemical name: Ballotetroside

Synonymous chemical names:
ballotetroside

External chemical identifiers:
CID:44584314, ChEMBL:CHEMBL449150

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Chemical structure information

SMILES:
OC[C@@]1(O)CO[C@H]([C@@H]1O)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)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O

InChI:
InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8-9,12-15H2,1H3/b7-4+/t16-,23-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37?,38+,39+/m0/s1

InChIKey:
NPVUMVVTBDKDDD-TXEQUVPISA-N

DeepSMILES:
OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))OCO[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O

Functional groups:
CO, COC(C)OC, 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)OC1C(COC2CCCO2)OC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C(COC2CCCO2)OC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C(CCC2CCCC2)CC(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: 1.936

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Chemical structure download