Summary

IMPPAT Phytochemical identifier: IMPHY010104

Phytochemical name: [(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate

Synonymous chemical names:
6-o-veratryl catalposide

External chemical identifiers:
CID:185862, ChEMBL:CHEMBL2059078, ZINC:ZINC000084707293

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)35-19-11-5-6-33-22(15(11)24(9-26)20(19)37-24)36-23-18(29)17(28)16(27)14(8-25)34-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3/t11-,14-,15-,16-,17+,18-,19+,20+,22+,23+,24-/m1/s1

InChIKey:
JPLOCWOFCUFHBG-PIAIVMLOSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)cccccc6)OC)))OC)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1

Scaffold Graph level:
CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.376

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Chemical structure download