IngredientID 7259

5-[(z)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol

C14H12O4

Relationship Network

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Herb: 3Ingredient: 1Target: 12Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7259
Core Entity Id: 11250
Source Entity Count: 1
Preferred Name: 5-[(z)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol
Name En
Pubchem Id: 6603962
Smiles Canonical: C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O
Molecular Formula: C14H12O4
Molecular Weight: 244.2460
Inchikey: CDRPUGZCRXZLFL-UPHRSURJSA-N
Inchi: InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1-
Isomeric Smiles: C1=CC(=C(C=C1/C=C\C2=CC(=CC(=C2)O)O)O)O
Cas Id: 10083-24-6
Ob Score: 82.4119
Mol Logp: 2.6794
Num H Donors: 4
Num H Acceptors: 4
Num Rotatable Bonds: 2
Drug Likeness: 0.4830
Polar Surface Area: 80.9200
Molecular Volume: 183.1600
Alogp: 2.8480

Names

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

Name

5-[(Z)-2-(3,4-Dihydroxyphenyl)Vinyl]Resorcinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5-[(Z)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5-[(z)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5-[(z)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

piceatannol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

piceatannol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

虎扙

Role

TCM_name

Source

TCMBank

Preferred

Name

Polygonum cuspidatum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E)-4-[2-(3,5Dihydroxyphenyl)ethenyl]1,2-benzenediol

Role

alias

Source

TCMBank

Preferred

Name

(e)-piceatannol

Role

alias

Source

TCMBank

Preferred

Name

1,2-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-

Role

alias

Source

TCMBank

Preferred

Name

1,2-Benzenediol, 4-[2-(3,5-dihydroxyphenyl)ethenyl]-, (E)-

Role

alias

Source

TCMBank

Preferred

Name

10083-24-6

Role

alias

Source

TCMBank

Preferred

Name

106325-86-4

Role

alias

Source

HERB_v2

Preferred

Name

106325-86-4

Role

alias

Source

itcmdb_public

Preferred

Name

21100-92-5

Role

alias

Source

TCMBank

Preferred

Name

3,3',4,5'-Stilbenetetrol

Role

alias

Source

TCMBank

Preferred

Name

3,3',4,5'-Tetrahydroxystilbene

Role

alias

Source

TCMBank

Preferred

Name

3,3′,4,5′-Tetrahydroxy-trans-stilbene

Role

alias

Source

TCMBank

Preferred

Name

3,5,3',4'-Tetrahydroxystilbene

Role

alias

Source

TCMBank

Preferred

Name

3-Hydroxyresveratol

Role

alias

Source

TCMBank

Preferred

Name

4-(2-(3,5-Dihydroxyphenyl)vinyl)-1,2-benzenediol

Role

alias

Source

TCMBank

Preferred

Name

4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol

Role

alias

Source

TCMBank

Preferred

Name

4-[(1Z)-2-(3,5-Dihydroxyphenyl)ethenyl]-1,2-benzenediol

Role

alias

Source

HERB_v2

Preferred

Name

4-[(1Z)-2-(3,5-Dihydroxyphenyl)ethenyl]-1,2-benzenediol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol

Role

alias

Source

TCMBank

Preferred

Name

4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol

Role

alias

Source

HERB_v2

Preferred

Name

4339-71-3

Role

alias

Source

TCMBank

Preferred

Name

5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

5-[(E)-2-(3,4-dihydroxyphenyl)vinyl]benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

5-[(E)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol

Role

alias

Source

TCMBank

Preferred

Name

5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

5-[(Z)-2-(3,4-dihydroxyphenyl)vinyl]benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

5-[(Z)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol

Role

alias

Source

TCMBank

Preferred

Name

5-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

5-[2-(3,4-dihydroxyphenyl)vinyl]benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

5-[2-(3,4-dihydroxyphenyl)vinyl]resorcinol

Role

alias

Source

TCMBank

Preferred

Name

AIDS-160223

Role

alias

Source

TCMBank

Preferred

Name

Astringinine

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_001120

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000400

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000880

Role

alias

Source

TCMBank

Preferred

Name

BiomolKI2_000031

Role

alias

Source

TCMBank

Preferred

Name

BiomolKI_000023

Role

alias

Source

TCMBank

Preferred

Name

C05901

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:28814

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:76156

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:76156

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1603409

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1603409

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40424968

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40424968

Role

alias

Source

itcmdb_public

Preferred

Name

EU-0100915

Role

alias

Source

TCMBank

Preferred

Name

IDI1_002155

Role

alias

Source

TCMBank

Preferred

Name

K00089

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000460

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003028

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005596

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000859

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000860

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_000460

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000460

Role

alias

Source

TCMBank

Preferred

Name

Lopac-P-0453

Role

alias

Source

itcmdb_public

Preferred

Name

Lopac-P-0453

Role

alias

Source

TCMBank

Preferred

Name

Lopac-P-0453

Role

alias

Source

HERB_v2

Preferred

Name

Lopac0_000915

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_000245

Role

alias

Source

TCMBank

Preferred

Name

NCGC00015794-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094226-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094226-04

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094226-05

Role

alias

Source

TCMBank

Preferred

Name

NCI60_003368

Role

alias

Source

TCMBank

Preferred

Name

NSC 622471

Role

alias

Source

TCMBank

Preferred

Name

NSC365798

Role

alias

Source

TCMBank

Preferred

Name

P0453_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

PIT

Role

alias

Source

TCMBank

Preferred

Name

Piceatannol

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL19953785

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL19953785

Role

alias

Source

itcmdb_public

Preferred

Name

SMP2_000263

Role

alias

Source

TCMBank

Preferred

Name

ZINC00014036

Role

alias

Source

TCMBank

Preferred

Name

cis-3,5,3',4'-tetrahydroxystilbene

Role

alias

Source

itcmdb_public

Preferred

Name

cis-3,5,3',4'-tetrahydroxystilbene

Role

alias

Source

HERB_v2

Preferred

Name

cis-Piceatannol

Role

alias

Source

HERB_v2

Preferred

Name

cis-Piceatannol

Role

alias

Source

itcmdb_public

Preferred

Name

trans-3,3′,4,5′-Tetrahydroxystilbene

Role

alias

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

piceatannol虎扙Polygonum cuspidatum(E)-4-[2-(3,5Dihydroxyphenyl)ethenyl]1,2-benzenediol(e)-piceatannol1,2-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-1,2-Benzenediol, 4-[2-(3,5-dihydroxyphenyl)ethenyl]-, (E)-10083-24-6106325-86-421100-92-53,3',4,5'-Stilbenetetrol3,3',4,5'-Tetrahydroxystilbene3,3′,4,5′-Tetrahydroxy-trans-stilbene3,5,3',4'-Tetrahydroxystilbene3-Hydroxyresveratol4-(2-(3,5-Dihydroxyphenyl)vinyl)-1,2-benzenediol4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol4-[(1Z)-2-(3,5-Dihydroxyphenyl)ethenyl]-1,2-benzenediol4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol4339-71-35-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol5-[(E)-2-(3,4-dihydroxyphenyl)vinyl]benzene-1,3-diol5-[(E)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol5-[(Z)-2-(3,4-dihydroxyphenyl)vinyl]benzene-1,3-diol5-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol5-[2-(3,4-dihydroxyphenyl)vinyl]benzene-1,3-diol5-[2-(3,4-dihydroxyphenyl)vinyl]resorcinolAIDS-160223AstringinineBSPBio_001120Bio2_000400Bio2_000880BiomolKI2_000031BiomolKI_000023C05901CHEBI:28814CHEBI:76156CHEMBL1603409DTXSID40424968EU-0100915IDI1_002155K00089KBio2_000460KBio2_003028KBio2_005596KBio3_000859KBio3_000860KBioGR_000460KBioSS_000460Lopac-P-0453Lopac0_000915MEGxp0_000245NCGC00015794-01NCGC00094226-02NCGC00094226-04NCGC00094226-05NCI60_003368NSC 622471NSC365798P0453_SIGMAPITSCHEMBL19953785SMP2_000263ZINC00014036cis-3,5,3',4'-tetrahydroxystilbenecis-Piceatannoltrans-3,3′,4,5′-Tetrahydroxystilbene4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

10083-24-6

Herb

HBIN011959HBIN025319HBIN025320HBIN039816

Npass

NPC58427

Tcmid

28917

Tcmsp

MOL004570

Sym Map

SMIT06464

Tcm Id

11057110581105911060122031220418689186909943

Pub Chem

6603962667639

Tcmbank

TCMBANKIN003614TCMBANKIN057630TCMBANKIN058122

Etcm Ingredient

piceatannol

Itcmdb Generated

ITX-INGREDIENT-46F0EECE9EFAITX-INGREDIENT-6F2037C479AFITX-INGREDIENT-7B92CD6D9778

Attributes

Merged source attributes and domain-specific metadata.

2.50325

2.19252

2.25417

Bic

0.53255

Cic

1.66666

Phi

3.54675

Sic

0.60031

Log D

2.824

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.848

Chi 0

13.121

Chi 1

8.55855

Chi 2

7.84464

In Ch I

InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1-

Mol Wt

244.246

Pmi X

51.0011

Cas Id

10083-24-6

Energy

26.62

Sc 3 C

Sc 3 P

Smiles

C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)Oc1(O[H])c(O[H])c([H])c([H])c(\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])c1[H]

Zagreb

37 Flag

Chi 3 C

1.35105

Chi 3 P

6.39672

Chi V 0

9.40765

Chi V 1

5.28117

Chi V 2

3.82963

C Count

Kappa 1

14.41

Kappa 2

6.43787

Kappa 3

3.99583

Mol Log P

2.679400000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

68.289

Chi 3 Ch

Dipole X

-0.75986

Dipole Y

-0.42955

Dipole Z

0.00025

Iac Mean

1.42947

In Ch Ikey

CDRPUGZCRXZLFL-UPHRSURJSA-N

Is Chiral

Ob Score

82.4119138882.41191482.411914;72.29029582.412

Suppress

Tcm Name

虎扙

Admet Bbb

-0.591

Chi V 3 C

0.45064

Chi V 3 P

2.46717

Es Sum D O

Es Sum T N

E Adj Equ

214.699

E Adj Mag

296.423

Hba Count

Hbd Count

Iac Total

42.8842

Jurs Rasa

0.56158

Jurs Rncg

0.19975

Jurs Rncs

9.54575

Jurs Rpcg

0.25068

Jurs Rpcs

1.87696

Jurs Rpsa

0.43841

Jurs Sasa

429.648

Jurs Tasa

241.285

Jurs Tpsa

188.363

Num Atoms

Num Bonds

Num Rings

Shadow Xy

71.2388

Shadow Xz

42.1724

Shadow Yz

18.8024

Shadow Nu

4.4227

V Adj Equ

168.967

V Adj Mag

199.421

Mol2 Path

/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/虎扙/structure/piceatannol.mol2

Chi V 3 Ch

Dipole Mag

0.87286

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

36.963

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.4762

Kappa 2 Am

5.11705

Kappa 3 Am

3.03887

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

8.918

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.691

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

3.426

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

-372.164

Jurs Dpsa 3

78.3498

Jurs Fnsa 1

0.9331

Jurs Fnsa 2

-1.6731

Jurs Fnsa 3

-0.17557

Jurs Fpsa 1

0.06689

Jurs Fpsa 2

0.02717

Jurs Fpsa 3

0.00679

Jurs Pnsa 1

400.906

Jurs Pnsa 2

-718.841

Jurs Pnsa 3

-75.4307

Jurs Ppsa 1

28.7416

Jurs Ppsa 3

2.91917

Jurs Wnsa 1

172.248

Jurs Wnsa 2

-308.848

Jurs Wnsa 3

-32.4086

Jurs Wpsa 1

12.3488

Jurs Wpsa 3

1.25421

Num Pi Bonds

Tcm Name En

Polygonum cuspidatum

Level1 Name

4.利水渗湿药(27-27)

Level2 Name

3.利水退黄药(5-5)

Admet Psa 2 D

83.262

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

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.848

Admet Ext Ppb

-1.82301

Drug Likeness

0.483

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

3.48811

Shadow Xyfrac

0.6663

Shadow Xzfrac

0.82456

Shadow Yzfrac

0.77777

Strain Energy

28.94

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

244.074

Molecular Sasa

427.91

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.0399

Shadow Ylength

7.10885

Shadow Zlength

3.40062

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and anti-icteric medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC(=C(C=C1/C=C\C2=CC(=CC(=C2)O)O)O)O

Molecular Savol

381.823

Molecule Weight

244.26

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.15191

Admet Solubility

-2.287

Canonical Smiles

C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O

Herb Alias Names

cis-Piceatannol106325-86-4cis-3,5,3',4'-tetrahydroxystilbene4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diolCHEBI:761564-[(1Z)-2-(3,5-Dihydroxyphenyl)ethenyl]-1,2-benzenediolLopac-P-0453CHEMBL1603409SCHEMBL19953785DTXSID40424968

Minimized Energy

-2.32

Molecular Weight

244.070

Molecular Volume

183.16

Molecular Weight

244.24244.24 g/mol244.243

Num Macro Chains

Molecular Formula

C14H12O4

Molecular Formula

C14H12O4

Molecular Formula

C14H12O4

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

158.658

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.723

Admet Ext Hepatotoxic

-2.69256

Admet Unknown Alog P98

Molecular Surface Area

240.77

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

80.92

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.37

Admet Ext Ppb Applicability#Md

10.7618

Fda Maximum Daily Dose (Fdamdd)

0.256

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.48865

Admet Ext Ppb Applicability#Mdpvalue

0.61045

Molecular Fractional Polar Surface Area

0.336

Admet Ext Hepatotoxic Applicability#Md

7.78884

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.230928

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.932661

Quantitative Estimate Of Drug Likeness（Qed）

0.483