IngredientID 20016

Gentiopicroside tetraacetate

C24H28O13

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Herb: 9Ingredient: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20016
Core Entity Id: 25426
Source Entity Count: 1
Preferred Name: Gentiopicroside tetraacetate
Name En
Pubchem Id: 114428
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(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])O2)[C@]3(C([ H])=C([H])[H])[H])C3=C1[H]
Molecular Formula: C24H28O13
Molecular Weight: 524.4750
Inchikey: DQTBHYIUQDHMTL-MEKIBXELSA-N
Inchi: InChI=1S/C24H28O13/c1-6-15-16-7-8-30-22(29)17(16)9-32-23(15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)18(36-24)10-31-11(2)25/h6-7,9,15,18-21,23-24H,1,8,10H2,2-5H3/t15?,18-,19-,20+,21-,23?,24+/m1/s1
Isomeric Smiles: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2C(C3=CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C
Cas Id
Ob Score: 32.4350
Mol Logp: 0.6117
Num H Donors: 0
Num H Acceptors: 13
Num Rotatable Bonds: 8
Drug Likeness: 0.2470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gentiopicroside Tetraacetate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gentiopicroside Tetraacetate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gentiopicroside tetraacetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gentiopicroside tetraacetate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gentiopicroside tetraacetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gentiopicroside tetraacetate

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

(5R-trans)-5,6-Dihydro-6-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(5R-trans)-5,6-Dihydro-6-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one

Role

alias

Source

SymMap_v2

Preferred

Name

(5R-trans)-5,6-Dihydro-6-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one

Role

alias

Source

TCMBank

Preferred

Name

(5R-trans)-5,6-Dihydro-6-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

11019-08-2

Role

alias

Source

itcmdb_public

Preferred

Name

11019-08-2

Role

alias

Source

HERB_v2

Preferred

Name

11019-08-2

Role

alias

Source

SymMap_v2

Preferred

Name

11019-08-2

Role

alias

Source

TCMBank

Preferred

Name

5-Ethenyl-1-oxo-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2,3,4,6-tetra-O-acetylhexopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

5-Ethenyl-1-oxo-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2,3,4,6-tetra-O-acetylhexopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L3FBL

Role

alias

Source

TCMBank

Preferred

Name

AC1L3FBL

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID60911527

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60911527

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 234-250-9

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 234-250-9

Role

alias

Source

TCMBank

Preferred

Name

EINECS 234-250-9

Role

alias

Source

SymMap_v2

Preferred

Name

EINECS 234-250-9

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]oxan-2-yl]methyl acetate

Role

alias

Source

SymMap_v2

Preferred

Name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]oxan-2-yl]methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]oxan-2-yl]methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]oxan-2-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

gentiopicroside tetraacetate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

龙胆LONG DANRough Gentian(5R-trans)-5,6-Dihydro-6-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one11019-08-25-Ethenyl-1-oxo-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2,3,4,6-tetra-O-acetylhexopyranosideAC1L3FBLDTXSID60911527EINECS 234-250-9[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]oxan-2-yl]methyl acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN027511

Npass

NPC279444

Tcmid

8304

Tcmsp

MOL003169

Sym Map

SMIT01058

Pub Chem

114428

Tcmbank

TCMBANKIN046432

Etcm Ingredient

Gentiopicroside tetraacetate

Itcmdb Generated

ITX-INGREDIENT-CFC0E655F871

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C24H28O13/c1-6-15-16-7-8-30-22(29)17(16)9-32-23(15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)18(36-24)10-31-11(2)25/h6-7,9,15,18-21,23-24H,1,8,10H2,2-5H3/t15?,18-,19-,20+,21-,23?,24+/m1/s1

Mol Wt

524.4750000000004

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(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])O2)[C@]3(C([ H])=C([H])[H])[H])C3=C1[H]

Mol Log P

0.6117000000000004

Version

v1,v2

In Ch Ikey

DQTBHYIUQDHMTL-MEKIBXELSA-N

Ob Score

32.43532.43545532.43545541

Suppress

Tcm Name

龙胆

Tcm Name2

LONG DAN

Mol2 Path

/TCM_database/2003_3d_all/3302.mol2

Reference

Num Hdonors

Tcm Name En

Rough Gentian

Drug Likeness

0.247

Num Hacceptors

Isomeric Smiles

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2C(C3=CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C

Molecule Weight

524.52

Canonical Smiles

CC(=O)OCC1C(C(C(C(O1)OC2C(C3=CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C

Herb Alias Names

11019-08-2[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]oxan-2-yl]methyl acetateEINECS 234-250-9(5R-trans)-5,6-Dihydro-6-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-oneDTXSID609115275-Ethenyl-1-oxo-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2,3,4,6-tetra-O-acetylhexopyranoside

Molecular Weight

524.150

Molecular Weight

524.5 g/mol

Molecule Formula

C24H28O13

Molecular Formula

C24H28O13

Molecular Formula

C24H28O13

Molecular Formula

C24H28O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.659

Quantitative Estimate Of Drug Likeness（Qed）

0.247