IngredientID 380

2,3,5,4'-tetrahydroxystilbene-2-o-β-d-glucoside

C20H22O9

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Herb: 4Ingredient: 1Reference: 2Target: 3Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 380
Core Entity Id: 3615
Source Entity Count: 1
Preferred Name: 2,3,5,4'-tetrahydroxystilbene-2-o-β-d-glucoside
Name En
Pubchem Id: 5321884
Smiles Canonical: C1=CC(=CC=C1C=CC2=C(C(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Formula: C20H22O9
Molecular Weight: 406.3870
Inchikey: JAYVHSBYKLLDJC-DSNJPTTOSA-N
Inchi: InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1
Isomeric Smiles: C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.1525
Num H Donors: 7
Num H Acceptors: 9
Num Rotatable Bonds: 5
Drug Likeness: 0.3430
Polar Surface Area: 160.0700
Molecular Volume: 312.8100
Alogp: 0.9180

Names

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

Name

2,3,5,4'-Tetrahydroxystilbene-2-O-Β-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2,3,5,4'-Tetrahydroxystilbene-2-O-β-D-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2,3,5,4'-tetrahydroxystilbene-2-o-β-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2,3,5,4'-tetrahydroxystilbene-2-o-β-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

虎杖

Role

TCM_name

Source

TCMBank

Preferred

Name

HU ZHANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Fleeceflower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2,3,4',5-Tetrahydroxystilbene 2-o-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

2,3,4',5-Tetrahydroxystilbene 2-o-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

2,3,5,4'-Tetrahydroxystilbene 2-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

2,3,5,4'-Tetrahydroxystilbene 2-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

2,3,5,4'-Tetrahydroxystilbene-2-O-b-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

2,3,5,4'-Tetrahydroxystilbene-2-O-b-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

2,3,5,4'-Tetrahydroxystilbene-2-O-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

2,3,5,4'-Tetrahydroxystilbene-2-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

2,3,5,4'-tetrahydroxystilbene-2-o-beta-d-glucoside

Role

alias

Source

TCMBank

Preferred

Name

2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

54QRI6OKJ5

Role

alias

Source

itcmdb_public

Preferred

Name

54QRI6OKJ5

Role

alias

Source

HERB_v2

Preferred

Name

55327-45-2

Role

alias

Source

itcmdb_public

Preferred

Name

55327-45-2

Role

alias

Source

HERB_v2

Preferred

Name

82373-94-2

Role

alias

Source

itcmdb_public

Preferred

Name

82373-94-2

Role

alias

Source

HERB_v2

Preferred

Name

EH-201

Role

alias

Source

itcmdb_public

Preferred

Name

EH-201

Role

alias

Source

HERB_v2

Preferred

Name

UNII-54QRI6OKJ5

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-54QRI6OKJ5

Role

alias

Source

HERB_v2

Preferred

Name

1-(4-hydroxyphenyl)-2-(2,3,5-trihydroxyphenyl)ethylene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

夜交藤

Role

TCM_name

Source

TCMBank

Preferred

Name

YE JIAO TENG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

10.安神药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

tranquillizing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.养心安神药(6-6)

Role

level2_name

Source

TCMBank

Preferred

Name

heart-nourishing tranquillizing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

虎杖HU ZHANGJapanese Fleeceflower2,3,4',5-Tetrahydroxystilbene 2-o-D-glucoside2,3,5,4'-Tetrahydroxystilbene 2-O-glucoside2,3,5,4'-Tetrahydroxystilbene-2-O-b-D-glucopyranoside2,3,5,4'-Tetrahydroxystilbene-2-O-beta-D-glucoside2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside54QRI6OKJ555327-45-282373-94-2EH-201UNII-54QRI6OKJ51-(4-hydroxyphenyl)-2-(2,3,5-trihydroxyphenyl)ethylene夜交藤YE JIAO TENG10.安神药(9-9)tranquillizing medicinal2.养心安神药(6-6)heart-nourishing tranquillizing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

82373-94-2

Herb

HBIN003908HBIN001501

Npass

NPC252169

Tcmid

2114132043

Sym Map

SMIT17916

Tcm Id

9669

Pub Chem

5321884

Tcmbank

TCMBANKIN036824TCMBANKIN023151TCMBANKIN057725

Itcmdb Generated

ITX-INGREDIENT-C0982A49565F

Attributes

Merged source attributes and domain-specific metadata.

3.81437

1.81465

1.91954

Bic

0.72683

Cic

1.0436

Phi

6.75113

Sic

0.78517

Log D

0.886

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

0.918

Chi 0

21.129

Chi 1

13.7949

Chi 2

12.6582

In Ch I

InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1

Mol Wt

406.3870000000001

Pmi X

400.409

Energy

38.7

Sc 3 C

Sc 3 P

Smiles

C([H])(/c1c([H])c([H])c(O[H])c([H])c1[H])=C([H])\c2c([H])c(O[H])c([H])c(O[H])c2O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H]

Zagreb

150

37 Flag

Chi 3 C

2.2306

Chi 3 P

10.7474

Chi V 0

15.1596

Chi V 1

8.8012

Chi V 2

6.62324

C Count

Kappa 1

23.6587

Kappa 2

10.5434

Kappa 3

5.82579

Mol Log P

0.1525000000000004

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

100.72

Chi 3 Ch

Dipole X

3.09069

Dipole Y

-4.05419

Dipole Z

0.20956

Iac Mean

1.49447

In Ch Ikey

JAYVHSBYKLLDJC-DSNJPTTOSA-N

Is Chiral

Suppress

Tcm Name

虎杖

Chi V 3 C

0.85418

Chi V 3 P

4.5137

Es Sum D O

Es Sum T N

E Adj Equ

424.467

E Adj Mag

568.43

Hba Count

Hbd Count

Iac Total

76.2183

Jurs Rasa

0.51255

Jurs Rncg

0.10915

Jurs Rncs

4.58479

Jurs Rpcg

0.1728

Jurs Rpcs

1.12687

Jurs Rpsa

0.48744

Jurs Sasa

583.375

Jurs Tasa

299.009

Jurs Tpsa

284.366

Num Atoms

Num Bonds

Num Rings

Shadow Xy

110.472

Shadow Xz

53.9228

Shadow Yz

42.518

Shadow Nu

3.56634

Tcm Name2

HU ZHANG

V Adj Equ

319.295

V Adj Mag

369.16

Mol2 Path

/TCM_database/2007_3d_all/21157.mol2

Reference

2, 900, 5501, 5508

Chi V 3 Ch

Dipole Mag

5.10222

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

68.523

Es Sum Ss O

10.829

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

21.527

Kappa 2 Am

9.09476

Kappa 3 Am

4.87485

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

8.599

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.198

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

3.151

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

-320.112

Jurs Dpsa 3

122.906

Jurs Fnsa 1

0.77436

Jurs Fnsa 2

-2.7918

Jurs Fnsa 3

-0.1932

Jurs Fpsa 1

0.22563

Jurs Fpsa 2

0.25101

Jurs Fpsa 3

0.01748

Jurs Pnsa 1

451.744

Jurs Pnsa 2

-1628.67

Jurs Pnsa 3

-112.705

Jurs Ppsa 1

131.632

Jurs Ppsa 3

10.2018

Jurs Wnsa 1

263.536

Jurs Wnsa 2

-950.124

Jurs Wnsa 3

-65.749

Jurs Wpsa 1

76.7907

Jurs Wpsa 3

5.95149

Num Pi Bonds

Tcm Name En

Japanese Fleeceflower

Level1 Name

10.安神药(9-9)

Level2 Name

2.养心安神药(6-6)

Admet Psa 2 D

163.568

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

-0.626

Es Sum Ss Nh2

Es Sum Sss Ch

-7.511

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.918

Admet Ext Ppb

-17.6731

Drug Likeness

0.343

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

4.17802

Shadow Xyfrac

0.49857

Shadow Xzfrac

0.67205

Shadow Yzfrac

0.68434

Strain Energy

35.38

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

406.126

Molecular Sasa

592.158

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.9158

Shadow Ylength

13.0987

Shadow Zlength

4.74319

Level1 Name En

tranquillizing medicinal

Level2 Name En

heart-nourishing tranquillizing medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

Molecular Savol

522.83

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-7.7537

Admet Solubility

-2.445

Canonical Smiles

C1=CC(=CC=C1C=CC2=C(C(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O

Herb Alias Names

82373-94-22,3,5,4'-Tetrahydroxystilbene 2-O-glucoside55327-45-22,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside54QRI6OKJ52,3,5,4'-Tetrahydroxystilbene-2-O-b-D-glucopyranosideEH-2012,3,4',5-Tetrahydroxystilbene 2-o-D-glucosideUNII-54QRI6OKJ52,3,5,4'-Tetrahydroxystilbene-2-O-beta-D-glucoside

Minimized Energy

3.32

Molecular Volume

312.81

Molecular Weight

406.4 g/mol

Num Macro Chains

Molecular Formula

C20H22O9

Molecular Formula

C20H22O9

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

277.224

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.509

Admet Ext Hepatotoxic

-6.53579

Admet Unknown Alog P98

Molecular Surface Area

384.9

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

160.07

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.468

Admet Ext Ppb Applicability#Md

12.4875

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.9743

Admet Ext Ppb Applicability#Mdpvalue

0.027718

Molecular Fractional Polar Surface Area

0.415

Admet Ext Hepatotoxic Applicability#Md

10.4214

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000324

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.033046