IngredientID 10379

Gentiobiose

C12H22O11

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10379
Core Entity Id: 14698
Source Entity Count: 1
Preferred Name: Gentiobiose
Name En
Pubchem Id: 11458
Smiles Canonical: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Molecular Formula: C12H22O11
Molecular Weight: 342.2970
Inchikey: DLRVVLDZNNYCBX-GFXIWMCJSA-N
Inchi: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
Isomeric Smiles: C(C1[C@H]([C@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@@H](O2)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -5.3972
Num H Donors: 8
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.2430
Polar Surface Area: 189.5200
Molecular Volume: 253.4700
Alogp: -4.2610

Names

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

Name

Alpha-l-alpha-(1-6)-beta-d-gal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha-l-alpha-(1-6)-beta-d-gal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gentiobiose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gentiobiose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gentiobiose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gentiobiose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

藏红花

Role

TCM_name

Source

TCMBank

Preferred

Name

ZANG HONG HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Saffron Crocus Stigma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3S,4R,5R)-2,3,4,5-Tetrahydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

Role

alias

Source

TCMBank

Preferred

Name

13299-21-3

Role

alias

Source

HERB_v2

Preferred

Name

13299-21-3

Role

alias

Source

itcmdb_public

Preferred

Name

6-O-beta-D-Galactopyranosyl-D-galactose

Role

alias

Source

HERB_v2

Preferred

Name

6-O-beta-D-Galactopyranosyl-D-galactose

Role

alias

Source

itcmdb_public

Preferred

Name

67I334IX2M

Role

alias

Source

TCMBank

Preferred

Name

AC1NUSON

Role

alias

Source

TCMBank

Preferred

Name

AK550826

Role

alias

Source

TCMBank

Preferred

Name

AKOS030528584

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:61827

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:61827

Role

alias

Source

HERB_v2

Preferred

Name

D-Glucose, 6-O-alpha-D-glucopyranosyl-

Role

alias

Source

TCMBank

Preferred

Name

D-Melibiose anhydrous

Role

alias

Source

itcmdb_public

Preferred

Name

D-Melibiose anhydrous

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 207-879-1

Role

alias

Source

TCMBank

Preferred

Name

FT-0621290

Role

alias

Source

TCMBank

Preferred

Name

G-2450

Role

alias

Source

itcmdb_public

Preferred

Name

G-2450

Role

alias

Source

HERB_v2

Preferred

Name

Gal-alpha1-6-Glc-beta

Role

alias

Source

itcmdb_public

Preferred

Name

Galalpha1-6Glcbeta

Role

alias

Source

HERB_v2

Preferred

Name

I14-99654

Role

alias

Source

TCMBank

Preferred

Name

KB-270222

Role

alias

Source

TCMBank

Preferred

Name

MolPort-006-111-481

Role

alias

Source

TCMBank

Preferred

Name

O(6)-alpha-D-galactopyranosyl-beta-D-glucopyranose

Role

alias

Source

HERB_v2

Preferred

Name

O(6)-alpha-D-galactopyranosyl-beta-D-glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL121179

Role

alias

Source

TCMBank

Preferred

Name

UNII-67I334IX2M

Role

alias

Source

TCMBank

Preferred

Name

ZINC100150292

Role

alias

Source

TCMBank

Preferred

Name

alpha-D-Galp-(1->6)-beta-D-Glcp

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Galp-(1->6)-beta-D-Glcp

Role

alias

Source

HERB_v2

Preferred

Name

gentiobiose

Role

alias

Source

TCMBank

Preferred

Name

melibiose

Role

alias

Source

HERB_v2

Preferred

Name

melibiose

Role

alias

Source

itcmdb_public

Preferred

Name

α-L-Α-(1-6)-β-D-Gal

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Alpha-l-alpha-(1-6)-beta-d-gal藏红花ZANG HONG HUASaffron Crocus Stigma(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol(2R,3S,4R,5R)-2,3,4,5-Tetrahydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal13299-21-36-O-beta-D-Galactopyranosyl-D-galactose67I334IX2MAC1NUSONAK550826AKOS030528584CHEBI:61827D-Glucose, 6-O-alpha-D-glucopyranosyl-D-Melibiose anhydrousEINECS 207-879-1FT-0621290G-2450Gal-alpha1-6-Glc-betaGalalpha1-6GlcbetaI14-99654KB-270222MolPort-006-111-481O(6)-alpha-D-galactopyranosyl-beta-D-glucopyranoseSCHEMBL121179UNII-67I334IX2MZINC100150292alpha-D-Galp-(1->6)-beta-D-Glcpmelibioseα-L-Α-(1-6)-β-D-Gal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN015576HBIN027506

Npass

NPC152985NPC272820

Tcmid

390288299

Pub Chem

1145813361205724802156

Tcmbank

TCMBANKIN032086TCMBANKIN057954

Etcm Ingredient

Gentiobiose

Itcmdb Generated

ITX-INGREDIENT-16DDC31A5D59ITX-INGREDIENT-8DE0C27C8DDB

Attributes

Merged source attributes and domain-specific metadata.

2.61416

1.80357

1.98423

Bic

0.57016

Cic

1.90939

Phi

6.26766

Sic

0.57789

Log D

-4.261

Sc 0

Sc 1

Sc 2

Alog P

-4.261

Chi 0

17.309

Chi 1

10.773

Chi 2

9.86922

In Ch I

InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3?,4?,5-,6-,7-,8-,9?,10?,11-,12-/m1/s1

Mol Wt

342.297

Pmi X

154.812

Energy

5.95

Sc 3 C

Sc 3 P

Smiles

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@]([H])([C@@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

Zagreb

118

Chi 3 C

1.8904

Chi 3 P

9.15831

Chi V 0

11.9902

Chi V 1

7.07396

Chi V 2

5.56748

Kappa 1

19.3264

Kappa 2

7.92

Kappa 3

3.9837

Mol Log P

-5.397199999999994

Sc 3 Ch

Alog P Mr

68.336

Chi 3 Ch

Dipole X

-0.9905

Dipole Y

-1.5485

Dipole Z

-0.39089

Iac Mean

1.51005

In Ch Ikey

DLRVVLDZNNYCBX-GFXIWMCJSA-NDLRVVLDZNNYCBX-ZZFZYMBESA-N

Is Chiral

Tcm Name

藏红花

Chi V 3 C

0.82526

Chi V 3 P

3.96032

Es Sum D O

Es Sum T N

E Adj Equ

307.432

E Adj Mag

429.05

Hba Count

Hbd Count

Iac Total

67.9526

Jurs Rasa

0.29751

Jurs Rncg

0.09577

Jurs Rncs

4.72059

Jurs Rpcg

0.12749

Jurs Rpcs

1.10857

Jurs Rpsa

0.70248

Jurs Sasa

498.451

Jurs Tasa

148.297

Jurs Tpsa

350.154

Num Atoms

Num Bonds

Num Rings

Shadow Xy

86.5538

Shadow Xz

49.0374

Shadow Yz

31.0725

Shadow Nu

3.33027

Tcm Name2

ZANG HONG HUA

V Adj Equ

232.192

V Adj Mag

268.078

Mol2 Path

/TCM_database/2003_3d_all/3298.mol2

Reference

Chi V 3 Ch

Dipole Mag

1.87928

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

76.109

Es Sum Ss O

15.113

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.8924

Kappa 2 Am

7.6304

Kappa 3 Am

3.80505

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

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-201.857

Jurs Dpsa 3

150.167

Jurs Fnsa 1

0.70248

Jurs Fnsa 2

-2.88623

Jurs Fnsa 3

-0.26783

Jurs Fpsa 1

0.29751

Jurs Fpsa 2

0.43484

Jurs Fpsa 3

0.03344

Jurs Pnsa 1

350.154

Jurs Pnsa 2

-1438.64

Jurs Pnsa 3

-133.495

Jurs Ppsa 1

148.297

Jurs Ppsa 3

16.6716

Jurs Wnsa 1

174.534

Jurs Wnsa 2

-717.091

Jurs Wnsa 3

-66.5409

Jurs Wpsa 1

73.9188

Jurs Wpsa 3

8.30997

Num Pi Bonds

Tcm Name En

Saffron Crocus Stigma

Admet Psa 2 D

193.314

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

-1.096

Es Sum Ss Nh2

Es Sum Sss Ch

-15.295

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-4.261

Admet Ext Ppb

-19.2874

Drug Likeness

0.243

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

3.28562

Shadow Xyfrac

0.62751

Shadow Xzfrac

0.73623

Shadow Yzfrac

0.75023

Strain Energy

8.27

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

342.116

Molecular Sasa

480.11

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.8935

Shadow Ylength

9.26113

Shadow Zlength

4.47215

Admet Bbb Level

Isomeric Smiles

C(C1[C@H]([C@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@@H](O2)O)O)O)O)O)O)O)OC([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O

Molecular Savol

415.595

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.15102

Admet Solubility

0.713

Canonical Smiles

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O

Herb Alias Names

melibioseGalalpha1-6Glcbeta6-O-beta-D-Galactopyranosyl-D-galactoseGal-alpha1-6-Glc-betaCHEBI:61827alpha-D-Galp-(1->6)-beta-D-Glcp(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol13299-21-3D-Melibiose anhydrousO(6)-alpha-D-galactopyranosyl-beta-D-glucopyranose

Minimized Energy

-2.32

Molecular Weight

342.120

Molecular Volume

253.47

Molecular Weight

342.296342.3 g/mol

Num Macro Chains

Molecular Formula

C12H22O11

Molecular Formula

C12H22O11

Molecular Formula

C12H22O11

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

318.756

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

0.646

Admet Ext Hepatotoxic

-14.3439

Admet Unknown Alog P98

Molecular Surface Area

318.42

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

189.52

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.663

Admet Ext Ppb Applicability#Md

9.11418

Fda Maximum Daily Dose (Fdamdd)

0.001

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.0643

Admet Ext Ppb Applicability#Mdpvalue

0.994698

Molecular Fractional Polar Surface Area

0.595

Admet Ext Hepatotoxic Applicability#Md

6.13183

Admet Ext Cyp2 D6 Applicability#Mdpvalue

2.3e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.999958

Quantitative Estimate Of Drug Likeness（Qed）

0.243