IngredientID 19965

Geniposide

C15H23ClO10

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19965
Core Entity Id: 25371
Source Entity Count: 1
Preferred Name: Geniposide
Name En
Pubchem Id: 107848
Smiles Canonical: C1C2C3C(OC1OCC3(C(C2O)Cl)O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula: C15H23ClO10
Molecular Weight: 388.3690
Inchikey: IBFYXTRXDNAPMM-BVTMAQQCSA-N
Inchi: InChI=1S/C15H23ClO10/c16-12-8(18)4-1-6-23-3-15(12,22)7(4)13(25-6)26-14-11(21)10(20)9(19)5(2-17)24-14/h4-14,17-22H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-,13+,14+,15?/m1/s1
Isomeric Smiles: C1[C@@H]2[C@@H]3[C@@H](O[C@H]1OCC3([C@@H]([C@H]2O)Cl)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id: 24512-63-8
Ob Score: 21.3270
Mol Logp: -2.2291
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 3
Drug Likeness: 0.2580
Polar Surface Area: 155.1400
Molecular Volume: 293.9500
Alogp: -2.0660

Names

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

Name

Geniposide_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Geniposide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Geniposide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Geniposide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Geniposide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Geniposide_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Geniposide_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Geniposide_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Glutinoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Glutinoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Glutinoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Glutinoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

geniposide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

geniposide_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

glutinoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

鸡屎藤

Role

TCM_name

Source

TCMBank

Preferred

Name

Paederia scandens

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,4aS,7aS)-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

(1S,4aS,7aS)-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(1R,5R,6S,7R,8S,9S)-5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(1R,5R,6S,7R,8S,9S)-5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

145295QLXY

Role

alias

Source

itcmdb_public

Preferred

Name

145295QLXY

Role

alias

Source

HERB_v2

Preferred

Name

169799-41-1

Role

alias

Source

itcmdb_public

Preferred

Name

169799-41-1

Role

alias

Source

HERB_v2

Preferred

Name

24512-63-8

Role

alias

Source

TCMBank

Preferred

Name

24512-63-8

Role

alias

Source

HERB_v2

Preferred

Name

24512-63-8

Role

alias

Source

itcmdb_public

Preferred

Name

27745-20-6

Role

alias

Source

TCMBank

Preferred

Name

AC-20245

Role

alias

Source

TCMBank

Preferred

Name

AKOS015965362

Role

alias

Source

TCMBank

Preferred

Name

C09781

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5299

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5299

Role

alias

Source

HERB_v2

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-

Role

alias

Source

TCMBank

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,7aalpha))-

Role

alias

Source

TCMBank

Preferred

Name

Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-

Role

alias

Source

HERB_v2

Preferred

Name

Geniposide

Role

alias

Source

TCMBank

Preferred

Name

Jasminoidin

Role

alias

Source

itcmdb_public

Preferred

Name

Jasminoidin

Role

alias

Source

HERB_v2

Preferred

Name

UNII-145295QLXY

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-145295QLXY

Role

alias

Source

HERB_v2

Preferred

Name

ZINC03882101

Role

alias

Source

TCMBank

Preferred

Name

methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

6.消食药(8-8)

Role

level1_name

Source

TCMBank

Preferred

Name

digestant medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Geniposide_QtGlutinoside鸡屎藤Paederia scandens(1S,4aS,7aS)-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester(1S,4aS,7aS)-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester(2S,3R,4S,5S,6R)-2-[[(1R,5R,6S,7R,8S,9S)-5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol145295QLXY169799-41-124512-63-827745-20-6AC-20245AKOS015965362C09781CHEBI:5299Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,7aalpha))-Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-JasminoidinUNII-145295QLXYZINC03882101methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylatemethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate6.消食药(8-8)digestant medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

24512-63-8

Herb

HBIN027450HBIN027451HBIN028070

Npass

NPC201268

Tcmid

82758789

Tcmsp

MOL003701MOL003702MOL003703MOL004557MOL007665MOL007833MOL012516

Sym Map

SMIT00539SMIT05732SMIT05733

Tcm Id

150921509339614139

Pub Chem

1078481200458112931683713770614216394645167601202163765425886710510665317835848398179087

Tcmbank

TCMBANKIN009874TCMBANKIN021476TCMBANKIN036875

Etcm Ingredient

GeniposideGlutinoside

Itcmdb Generated

ITX-INGREDIENT-1686B21BF495ITX-INGREDIENT-4053C2B9E1C2

Attributes

Merged source attributes and domain-specific metadata.

3.60601

1.69935

1.83532

Bic

0.7212

Cic

1.14887

Phi

6.40946

Sic

0.75838

Log D

-2.066

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

-2.066

Chi 0

19.7148

Chi 1

12.9214

Chi 2

11.3509

In Ch I

InChI=1S/C15H23ClO10/c16-12-8(18)4-1-6-23-3-15(12,22)7(4)13(25-6)26-14-11(21)10(20)9(19)5(2-17)24-14/h4-14,17-22H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-,13+,14+,15?/m1/s1InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1

Mol Wt

388.3690000000001398.7920000000001

Pmi X

294.828

Cas Id

24512-63-8

Energy

29.87

Sc 3 C

Sc 3 P

Smiles

C1C2C3C(OC1OCC3(C(C2O)Cl)O)OC4C(C(C(C(O4)CO)O)O)O[C@]1([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)OC([H])=C(C(OC([H])([H])[H])=O)[C@@]([H])(C([H])([H])C([H])=C3C([H])([H])O[H])[C@]13[H]

Zagreb

142

37 Flag

Chi 3 C

1.86299

Chi 3 P

10.655

Chi V 0

14.6721

Chi V 1

8.62076

Chi V 2

6.70773

C Count

Kappa 1

21.7027

Kappa 2

9.21201

Kappa 3

4.15999

Mol Log P

-2.229099999999998-3.148999999999996

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

88.237

Chi 3 Ch

Dipole X

7.53549

Dipole Y

2.79676

Dipole Z

-0.55004

Iac Mean

1.50094

In Ch Ikey

IBFYXTRXDNAPMM-BVTMAQQCSA-NJWOORQMSHBLSDU-KGXKHZHKSA-N

Is Chiral

Ob Score

21.32721.32701121.327011353.7773.7770783.77707840539.70839.7081816539.708182

Suppress

Tcm Name

鸡屎藤

Chi V 3 C

0.92246

Chi V 3 P

5.2378

Es Sum D O

11.963

Es Sum T N

E Adj Equ

394.108

E Adj Mag

536.955

Hba Count

Hbd Count

Iac Total

76.5484

Jurs Rasa

0.49913

Jurs Rncg

0.10768

Jurs Rncs

5.37669

Jurs Rpcg

0.19952

Jurs Rpcs

1.59024

Jurs Rpsa

0.50086

Jurs Sasa

562.275

Jurs Tasa

280.653

Jurs Tpsa

281.622

Num Atoms

Num Bonds

Num Rings

Shadow Xy

97.6448

Shadow Xz

53.1736

Shadow Yz

41.9582

Shadow Nu

2.6595

V Adj Equ

292.06

V Adj Mag

339.763

Mol2 Path

/TCM_database/6.消食药(8-8)/鸡屎藤/structure/geniposide.mol2

Chi V 3 Ch

Dipole Mag

8.05655

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

48.779

Es Sum Ss O

21.28

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.5224

Kappa 2 Am

8.43253

Kappa 3 Am

3.72527

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

0.351

Es Sum S Ch3

1.254

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-99.9939

Jurs Dpsa 3

121.423

Jurs Fnsa 1

0.58891

Jurs Fnsa 2

-2.15229

Jurs Fnsa 3

-0.18305

Jurs Fpsa 1

0.41108

Jurs Fpsa 2

0.59878

Jurs Fpsa 3

0.0329

Jurs Pnsa 1

331.135

Jurs Pnsa 2

-1210.18

Jurs Pnsa 3

-102.923

Jurs Ppsa 1

231.141

Jurs Ppsa 3

18.4998

Jurs Wnsa 1

186.189

Jurs Wnsa 2

-680.452

Jurs Wnsa 3

-57.8711

Jurs Wpsa 1

129.965

Jurs Wpsa 3

10.402

Num Pi Bonds

Tcm Name En

Paederia scandens

Level1 Name

6.消食药(8-8)

Admet Psa 2 D

157.098

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-0.386

Es Sum Ss Nh2

Es Sum Sss Ch

-9.078

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-2.066

Admet Ext Ppb

-17.5813

Drug Likeness

0.2580.268

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.43731

Shadow Xyfrac

0.57222

Shadow Xzfrac

0.64623

Shadow Yzfrac

0.65394

Strain Energy

13.4

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

388.137

Molecular Sasa

553.82

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.7929

Shadow Ylength

11.5353

Shadow Zlength

5.56226

Level1 Name En

digestant medicinal

Admet Bbb Level

Isomeric Smiles

C1[C@@H]2[C@@H]3[C@@H](O[C@H]1OCC3([C@@H]([C@H]2O)Cl)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OCOC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecular Savol

481.993

Molecule Weight

226.25388.41398.83

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.36275

Admet Solubility

-0.266

Canonical Smiles

C1C2C3C(OC1OCC3(C(C2O)Cl)O)OC4C(C(C(C(O4)CO)O)O)OCOC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

24512-63-8JasminoidinUNII-145295QLXYCHEBI:5299169799-41-1145295QLXYCyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Minimized Energy

16.47

Molecular Weight

388.140398.100

Molecular Volume

293.95

Molecular Weight

388.366388.37

Molecule Formula

C17H24O10

Num Macro Chains

Molecular Formula

C15H23ClO10C17H24O10

Molecular Formula

C17H24O10

Molecular Formula

C15H23ClO10C17H24O10

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

245.121

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.836

Admet Ext Hepatotoxic

-10.5799

Admet Unknown Alog P98

Molecular Surface Area

368.39

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

155.14

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.442

Admet Ext Ppb Applicability#Md

13.0816

Fda Maximum Daily Dose (Fdamdd)

0.0270.112

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.9945

Admet Ext Ppb Applicability#Mdpvalue

0.004227

Molecular Fractional Polar Surface Area

0.421

Admet Ext Hepatotoxic Applicability#Md

12.2878

Admet Ext Cyp2 D6 Applicability#Mdpvalue

2e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

4.8e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.2580.268