IngredientID 13898

Catechim 7-o-beta-d-xyloside

C21H24O11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13898
Core Entity Id: 18616
Source Entity Count: 1
Preferred Name: Catechim 7-o-beta-d-xyloside
Name En
Pubchem Id: 14282767
Smiles Canonical: C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O
Molecular Formula: C21H24O11
Molecular Weight: 452.4120
Inchikey: VLFIBROLAXKPQK-UHFFFAOYSA-N
Inchi: InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2
Isomeric Smiles: C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O
Cas Id
Ob Score
Mol Logp: -0.9808
Num H Donors: 8
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.2660
Polar Surface Area: 169.3000
Molecular Volume: 312.4700
Alogp: 0.6020

Names

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

Name

Catechim 7-o-beta-d-xyloside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Catechim 7-o-beta-d-xyloside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

catechim 7-o-beta-d-xyloside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:191435

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:191435

Role

alias

Source

HERB_v2

Preferred

Name

Catechin 7-O-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Catechin 7-O-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Catechin 7-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Catechin 7-glucoside

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:191435Catechin 7-O-beta-D-glucopyranosideCatechin 7-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019917

Tcmid

30753

Pub Chem

14282767

Tcmbank

TCMBANKIN038324

Attributes

Merged source attributes and domain-specific metadata.

3.73957

1.51161

1.60802

Bic

0.70752

Cic

1.16731

Phi

5.87733

Sic

0.7621

Log D

0.598

Sc 0

Sc 1

Sc 2

Alog P

0.602

Chi 0

21.5766

Chi 1

14.2401

Chi 2

13.6475

In Ch I

InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2

Mol Wt

452.4120000000001

Pmi X

150.795

Energy

44.58

Sc 3 C

Sc 3 P

Smiles

C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O

Zagreb

164

Chi 3 C

2.5397

Chi 3 P

11.971

Chi V 0

15.6203

Chi V 1

9.29243

Chi V 2

7.34527

Kappa 1

23.168

Kappa 2

9.46938

Kappa 3

4.8595

Mol Log P

-0.9807999999999995

Sc 3 Ch

Alog P Mr

99.32

Chi 3 Ch

Dipole X

2.73074

Dipole Y

-6.76669

Dipole Z

0.04547

Iac Mean

1.51264

In Ch Ikey

VLFIBROLAXKPQK-UHFFFAOYSA-N

Is Chiral

Chi V 3 C

1.01177

Chi V 3 P

5.21009

Es Sum D O

Es Sum T N

E Adj Equ

475.282

E Adj Mag

648.242

Hba Count

Hbd Count

Iac Total

78.6575

Jurs Rasa

0.4515

Jurs Rncg

0.1041

Jurs Rncs

3.72575

Jurs Rpcg

0.14743

Jurs Rpcs

1.38872

Jurs Rpsa

0.54849

Jurs Sasa

601.271

Jurs Tasa

271.475

Jurs Tpsa

329.796

Num Atoms

Num Bonds

Num Rings

Shadow Xy

109.725

Shadow Xz

67.5249

Shadow Yz

28.317

Shadow Nu

4.17172

V Adj Equ

340.417

V Adj Mag

398.93

Mol2 Path

/TCM_database/2003_3d_all/1248.mol2

Reference

658

Chi V 3 Ch

Dipole Mag

7.29705

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

69.326

Es Sum Ss O

16.538

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

21.2788

Kappa 2 Am

8.28617

Kappa 3 Am

4.14012

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

6.728

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.155

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

-285.838

Jurs Dpsa 3

137.77

Jurs Fnsa 1

0.73769

Jurs Fnsa 2

-2.76081

Jurs Fnsa 3

-0.20607

Jurs Fpsa 1

0.2623

Jurs Fpsa 2

0.34103

Jurs Fpsa 3

0.02306

Jurs Pnsa 1

443.555

Jurs Pnsa 2

-1659.99

Jurs Pnsa 3

-123.903

Jurs Ppsa 1

157.717

Jurs Ppsa 3

13.8672

Jurs Wnsa 1

266.697

Jurs Wnsa 2

-998.105

Jurs Wnsa 3

-74.499

Jurs Wpsa 1

94.8305

Jurs Wpsa 3

8.33794

Num Pi Bonds

Admet Psa 2 D

172.498

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

-0.185

Es Sum Ss Nh2

Es Sum Sss Ch

-7.399

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.602

Admet Ext Ppb

-10.3839

Drug Likeness

0.266

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

3.92133

Shadow Xyfrac

0.66714

Shadow Xzfrac

0.72685

Shadow Yzfrac

0.71825

Strain Energy

36.41

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

422.121

Molecular Sasa

586.225

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

19.6864

Shadow Ylength

8.35446

Shadow Zlength

4.71901

Admet Bbb Level

Isomeric Smiles

C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O

Molecular Savol

516.204

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.03813

Admet Solubility

-3.121

Canonical Smiles

C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O

Herb Alias Names

Catechin 7-glucosideCatechin 7-O-beta-D-glucopyranosideCHEBI:1914352-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Minimized Energy

8.17

Molecular Volume

312.47

Molecular Weight

452.4 g/mol

Num Macro Chains

Molecular Formula

C21H24O11

Molecular Formula

C21H24O11

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

283.254

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.46

Admet Ext Hepatotoxic

-0.478344

Admet Unknown Alog P98

Molecular Surface Area

381.57

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

169.3

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.483

Admet Ext Ppb Applicability#Md

20.5902

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.4261

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.443

Admet Ext Hepatotoxic Applicability#Md

10.4233

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.032888