IngredientID 7860

6'-o-beta-d-glucosylgentiopicroside

C22H30O14

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7860
Core Entity Id: 11911
Source Entity Count: 1
Preferred Name: 6'-o-beta-d-glucosylgentiopicroside
Name En
Pubchem Id: 10864232
Smiles Canonical: C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Formula: C22H30O14
Molecular Weight: 518.4680
Inchikey: BERNCPGDRADLCG-KEXDUYRESA-N
Inchi: InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2-3,6,8,11-18,20-29H,1,4-5,7H2/t8-,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1
Isomeric Smiles: C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -3.8473
Num H Donors: 7
Num H Acceptors: 14
Num Rotatable Bonds: 7
Drug Likeness: 0.1270
Polar Surface Area: 214.0000
Molecular Volume: 311.0000
Alogp: -3.0000

Names

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

Name

6'-O-Beta-D-Glucosylgentiopicroside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

6'-O-beta-D-Glucosylgentiopicroside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

6'-o-beta-d-glucosylgentiopicroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6'-o-beta-d-glucosylgentiopicroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

6`-O-beta-D-Glucosylgentiopicroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

秦艽

Role

TCM_name

Source

TCMBank

Preferred

Name

QIN JIAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Largeleaf Gentian

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,4R)-4-ethenyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4,6-dihydro-3H-pyrano(3,4-c)pyran-8-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one

Role

alias

Source

HERB_v2

Preferred

Name

115713-06-9

Role

alias

Source

itcmdb_public

Preferred

Name

115713-06-9

Role

alias

Source

HERB_v2

Preferred

Name

6'-O-ss-D-Glucosylgentiopicroside

Role

alias

Source

itcmdb_public

Preferred

Name

6'-O-ss-D-Glucosylgentiopicroside

Role

alias

Source

HERB_v2

Preferred

Name

6/'-O-beta-D-Glucosylgentiopicroside

Role

alias

Source

itcmdb_public

Preferred

Name

6/'-O-beta-D-Glucosylgentiopicroside

Role

alias

Source

HERB_v2

Preferred

Name

AKOS037514908

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS037514908

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001302205

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001302205

Role

alias

Source

itcmdb_public

Preferred

Name

Glucosylgentiopicroside

Role

alias

Source

itcmdb_public

Preferred

Name

Glucosylgentiopicroside

Role

alias

Source

HERB_v2

Preferred

Name

HY-N2100

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2100

Role

alias

Source

HERB_v2

Preferred

Name

6'-O-beta-D-glucopyranosylgentiopicroside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

6`-O-beta-D-Glucosylgentiopicroside秦艽QIN JIAOLargeleaf Gentian(3S,4R)-4-ethenyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4,6-dihydro-3H-pyrano(3,4-c)pyran-8-one(3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one115713-06-96'-O-ss-D-Glucosylgentiopicroside6/'-O-beta-D-GlucosylgentiopicrosideAKOS037514908DTXSID001302205GlucosylgentiopicrosideHY-N21006'-O-beta-D-glucopyranosylgentiopicroside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN012646

Tcmid

31043

Sym Map

SMIT21801

Pub Chem

1086423278384985

Tcmbank

TCMBANKIN008108TCMBANKIN027070TCMBANKIN011929

Etcm Ingredient

6'-O-beta-D-Glucosylgentiopicroside6'-O-beta-D-glucopyranosylgentiopicroside

Itcmdb Generated

ITX-INGREDIENT-948DFC6359E3ITX-INGREDIENT-B26E173F4B34ITX-INGREDIENT-D7022523D7D6ITX-INGREDIENT-847138BA60ADITX-INGREDIENT-E415BCAD87DB

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-3

In Ch I

InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2-3,6,8,11-18,20-29H,1,4-5,7H2/t8-,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1

Mol Wt

518.4680000000002

Smiles

C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

37 Flag

C Count

Mol Log P

-3.847299999999995

N Count

O Count

P Count

S Count

Version

In Ch Ikey

BERNCPGDRADLCG-KEXDUYRESA-N

Suppress

Tcm Name

秦艽

Tcm Name2

QIN JIAO

Mol2 Path

/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/龙胆草/structure/6'-O-beta-D-glucopyranosylgentiopicroside.mol2

Reference

707

Num Hdonors

Tcm Name En

Largeleaf Gentian

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Num H Donors

Drug Likeness

0.127

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Isomeric Smiles

C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

Num H Acceptors

Canonical Smiles

C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

Herb Alias Names

115713-06-9(3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one6/'-O-beta-D-GlucosylgentiopicrosideGlucosylgentiopicroside6'-O-ss-D-Glucosylgentiopicroside(3S,4R)-4-ethenyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4,6-dihydro-3H-pyrano(3,4-c)pyran-8-oneDTXSID001302205HY-N2100AKOS037514908

Molecular Weight

518.160

Molecular Volume

311

Molecular Weight

518.5 g/mol

Molecular Formula

C22H30O14

Molecular Formula

C22H30O14

Molecular Formula

C22H30O14

Num Rotatable Bonds

Molecular Polar Surface Area

214

Fda Maximum Daily Dose (Fdamdd)

0.185

Quantitative Estimate Of Drug Likeness（Qed）

0.127