IngredientID 45377

Taraxinicacid-1'-O-Β-D-Glucopyranoside

C21H28O9

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 45377
Core Entity Id: 88388
Source Entity Count: 1
Preferred Name: Taraxinicacid-1'-O-Β-D-Glucopyranoside
Name En
Pubchem Id: 95392279
Smiles Canonical: C=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC12
Molecular Formula: C21H28O9
Molecular Weight: 424.4460
Inchikey: SIOXYUXOHTZOOM-BETKIOCASA-N
Inchi: InChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8-,12-5+/t13-,14+,15+,16+,17-,18+,21-/m0/s1
Isomeric Smiles: C/C/1=C/[C@@H]2[C@@H](CC/C(=C\CC1)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C)C(=O)O2
Cas Id
Ob Score
Mol Logp: -0.1260
Num H Donors: 4
Num H Acceptors: 9
Num Rotatable Bonds: 3
Drug Likeness: 0.2770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Taraxinic acid-1'-O-β-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Taraxinicacid-1'-O-Β-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

taraxinicacid-1'-o-β-d-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

taraxinic acid 1' -o-beta-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Taraxinicacid-1'-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

75911-14-7

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040763318

Role

alias

Source

itcmdb_public

Preferred

Name

Taraxinic acid ??-D-glucopyranosyl ester

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aS,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranose, 1-[(3aS,6Z,10E,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-methyl-3-methylene-2-oxocyclodeca[b]furan-6-carboxylate]

Role

alias

Source

HERB_v2

Preferred

Name

Taraxinic acid beta-glucopyranosyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(-)-Taraxinic acid beta-glucopyranosyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:172666

Role

alias

Source

itcmdb_public

Preferred

Name

Taraxinic acid glucosyl ester

Role

alias

Source

HERB_v2

Preferred

Name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]uran-6-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Taraxinic acid-1'-O-β-D-glucopyranosidetaraxinic acid 1' -o-beta-d-glucopyranosideTaraxinicacid-1'-o-beta-d-glucopyranoside75911-14-7AKOS040763318Taraxinic acid ??-D-glucopyranosyl ester[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aS,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylatebeta-D-Glucopyranose, 1-[(3aS,6Z,10E,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-methyl-3-methylene-2-oxocyclodeca[b]furan-6-carboxylate]Taraxinic acid beta-glucopyranosyl ester(-)-Taraxinic acid beta-glucopyranosyl esterCHEBI:172666Taraxinic acid glucosyl ester[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]uran-6-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN045549HBIN045550

Tcmid

206982438935057

Sym Map

SMIT27021

Tcm Id

626

Pub Chem

95392279131751687

Tcmbank

TCMBANKIN018225

Etcm Ingredient

Taraxinic acid-1'-O-β-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-D114A5C016A2ITX-INGREDIENT-D2A413AD9F24

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8-,12-5+/t13-,14+,15+,16+,17-,18+,21-/m0/s1

Mol Wt

424.4460000000002

Smiles

CC1=CC2C(CCC(=CCC1)C(=O)OC3C(C(C(C(O3)CO)O)O)O)C(=C)C(=O)O2

Mol Log P

-0.1259999999999997

Version

In Ch Ikey

SIOXYUXOHTZOOM-BETKIOCASA-N

Suppress

Num Hdonors

Drug Likeness

0.277

Num Hacceptors

Isomeric Smiles

C/C/1=C/[C@@H]2[C@@H](CC/C(=C\CC1)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C)C(=O)O2

Canonical Smiles

CC1=CC2C(CCC(=CCC1)C(=O)OC3C(C(C(C(O3)CO)O)O)O)C(=C)C(=O)O2

Herb Alias Names

75911-14-7beta-D-Glucopyranose, 1-[(3aS,6Z,10E,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-methyl-3-methylene-2-oxocyclodeca[b]furan-6-carboxylate]AKOS040763318Taraxinic acid ??-D-glucopyranosyl ester[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aS,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

Molecular Weight

424.170

Molecular Weight

424.4 g/mol

Molecular Formula

C21H28O9

Molecular Formula

C21H28O9

Molecular Formula

C21H28O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.034

Quantitative Estimate Of Drug Likeness（Qed）

0.273