IngredientID 19931

Rindoside

C35H42O21

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19931
Core Entity Id: 25333
Source Entity Count: 1
Preferred Name: Rindoside
Name En
Pubchem Id: 46174003
Smiles Canonical: C1([H])([H])OC(=O)C(=C([H])O[C@]([H])(O[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(c3c([H])c([H])c([H])c(O[C@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])( O[H])[C@]([H])(C([H])([H])O[H])O4)c3O[H])=O)[C@@]([H])(OC(=O)C([H])([H])[H])O2)[C@@]5([H])C([H])=C([H])[H])[C@@]5(O[H])C1([H])[H]
Molecular Formula: C35H42O21
Molecular Weight: 798.7000
Inchikey: XINNQYBYFFJBAM-OBOKACSWSA-N
Inchi: InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1
Isomeric Smiles: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Cas Id: 128420-44-0
Ob Score
Mol Logp: -2.0153
Num H Donors: 6
Num H Acceptors: 21
Num Rotatable Bonds: 12
Drug Likeness: 0.0760
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Rindoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gelidoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gelidoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rindoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rindoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rindoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Rindoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Rindoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

gelidoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

龙胆

Role

TCM_name

Source

TCMBank

Preferred

Name

LONG DAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rough Gentian

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(((3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano(3,4-c)pyran-3-yl)oxy)oxan-3-yl) 2-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

128420-44-0

Role

alias

Source

SymMap_v2

Preferred

Name

128420-44-0

Role

alias

Source

TCMBank

Preferred

Name

128420-44-0

Role

alias

Source

HERB_v2

Preferred

Name

128420-44-0

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761775

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761775

Role

alias

Source

HERB_v2

Preferred

Name

C17919

Role

alias

Source

TCMBank

Preferred

Name

C17919

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:81382

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:81382

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81382

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81382

Role

alias

Source

TCMBank

Preferred

Name

DA-53534

Role

alias

Source

itcmdb_public

Preferred

Name

DA-53534

Role

alias

Source

HERB_v2

Preferred

Name

FS-6859

Role

alias

Source

itcmdb_public

Preferred

Name

FS-6859

Role

alias

Source

HERB_v2

Preferred

Name

Gelidoside

Role

alias

Source

itcmdb_public

Preferred

Name

Gelidoside

Role

alias

Source

HERB_v2

Preferred

Name

Gelidoside

Role

alias

Source

SymMap_v2

Preferred

Name

Gelidoside

Role

alias

Source

TCMBank

Preferred

Name

HY-N9139

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N9139

Role

alias

Source

HERB_v2

Preferred

Name

Rindoside

Role

alias

Source

SymMap_v2

Preferred

Name

Rindoside

Role

alias

Source

itcmdb_public

Preferred

Name

Rindoside

Role

alias

Source

HERB_v2

Preferred

Name

Rindoside

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Gelidoside龙胆LONG DANRough Gentian((2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(((3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano(3,4-c)pyran-3-yl)oxy)oxan-3-yl) 2-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoate128420-44-0AKOS040761775C17919CHEBI:81382DA-53534FS-6859HY-N9139[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Cas

128420-44-0

Herb

HBIN027413HBIN042325

Npass

NPC11878

Tcmid

18833

Sym Map

SMIT17485

Tcm Id

4146

Pub Chem

4617400375144806

Tcmbank

TCMBANKIN002737TCMBANKIN021535TCMBANKIN053043

Etcm Ingredient

Rindoside

Itcmdb Generated

ITX-INGREDIENT-502B73A8BF42ITX-INGREDIENT-E60E83F81853

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1

Mol Wt

798.7000000000006

Cas Id

128420-44-0

Smiles

C1([H])([H])OC(=O)C(=C([H])O[C@]([H])(O[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(c3c([H])c([H])c([H])c(O[C@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])( O[H])[C@]([H])(C([H])([H])O[H])O4)c3O[H])=O)[C@@]([H])(OC(=O)C([H])([H])[H])O2)[C@@]5([H])C([H])=C([H])[H])[C@@]5(O[H])C1([H])[H]CC(=O)OCC1C(C(C(C(O1)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O

Mol Log P

-2.015299999999995

Version

v1,v2

In Ch Ikey

XINNQYBYFFJBAM-OBOKACSWSA-N

Suppress

Tcm Name

龙胆

Tcm Name2

LONG DAN

Mol2 Path

/TCM_database/2003_3d_all/7358.mol2

Reference

2, 1521

Num Hdonors

Tcm Name En

Rough Gentian

Drug Likeness

0.076

Num Hacceptors

Isomeric Smiles

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

Canonical Smiles

CC(=O)OCC1C(C(C(C(O1)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O

Herb Alias Names

Rindoside128420-44-0[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate((2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(((3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano(3,4-c)pyran-3-yl)oxy)oxan-3-yl) 2-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoateCHEBI:81382HY-N9139AKOS040761775FS-6859DA-53534

Molecular Weight

784.210

Molecular Weight

798.7798.7 g/mol

Molecular Formula

C34H40O21

Molecular Formula

C34H40O21C35H42O21

Molecular Formula

C35H42O21

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.007

Quantitative Estimate Of Drug Likeness（Qed）

0.080