IngredientID 3579

3,5-dimethoxybenzoicacid

C9H10O4

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3579
Core Entity Id: 7164
Source Entity Count: 1
Preferred Name: 3,5-dimethoxybenzoicacid
Name En
Pubchem Id: 14332
Smiles Canonical: COC1=CC(=CC(=C1)C(=O)O)OC
Molecular Formula: C9H10O4
Molecular Weight: 182.1750
Inchikey: IWPZKOJSYQZABD-UHFFFAOYSA-N
Inchi: InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)
Isomeric Smiles: COC1=CC(=CC(=C1)C(=O)O)OC
Cas Id
Ob Score
Mol Logp: 1.4020
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.7670
Polar Surface Area: 55.7600
Molecular Volume: 141.6500
Alogp: 1.4260

Names

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

Name

3,5 dimethoxybenzoic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3,5-Dimethoxybenzoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,5-dimethoxybenzoicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3,5-dimethoxybenzoicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

滇南红厚壳

Role

TCM_name

Source

TCMBank

Preferred

Name

DIAN NAN HONG HOU KE

Role

TCM_name2

Source

TCMBank

Preferred

Name

S. Yunnan Beautyleaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1132-21-4

Role

alias

Source

HERB_v2

Preferred

Name

1132-21-4

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-DIMETHOXYBENZOIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

3,5-dimethoxy benzoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

38MY78ECKK

Role

alias

Source

itcmdb_public

Preferred

Name

38MY78ECKK

Role

alias

Source

HERB_v2

Preferred

Name

Benzoic acid, 3,5-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Benzoic acid, 3,5-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00002502

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00002502

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 43744

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 43744

Role

alias

Source

HERB_v2

Preferred

Name

NSC 8514

Role

alias

Source

HERB_v2

Preferred

Name

NSC 8514

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-38MY78ECKK

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-38MY78ECKK

Role

alias

Source

HERB_v2

Preferred

Name

苦楝皮

Role

TCM_name

Source

TCMBank

Preferred

Name

Melia azedarach L

Role

TCM_name2

Source

TCMBank

Preferred

Name

Szechwan chinaberry bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

18.驱虫药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

worm-expelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3,5 dimethoxybenzoic acid3,5-Dimethoxybenzoic acid滇南红厚壳DIAN NAN HONG HOU KES. Yunnan Beautyleaf1132-21-43,5-dimethoxy benzoic acid38MY78ECKKBenzoic acid, 3,5-dimethoxy-MFCD00002502NSC 43744NSC 8514UNII-38MY78ECKK苦楝皮Melia azedarach LSzechwan chinaberry bark18.驱虫药(9-9)worm-expelling medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN007647

Npass

NPC145134

Tcmid

6201

Pub Chem

14332

Tcmbank

TCMBANKIN008047TCMBANKIN030829TCMBANKIN032871

Etcm Ingredient

3,5 dimethoxybenzoic acid

Itcmdb Generated

ITX-INGREDIENT-ADA28325BBA3ITX-INGREDIENT-ED9D391F886BITX-INGREDIENT-C56A490A7B9A

Attributes

Merged source attributes and domain-specific metadata.

2.87314

2.99472

3.19277

Bic

0.70291

Cic

0.82729

Phi

3.13366

Sic

0.77643

Log D

-0.043

Sc 0

Sc 1

Sc 2

Alog P

1.426

Chi 0

9.84493

Chi 1

6.16823

Chi 2

5.25975

In Ch I

InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)

Mol Wt

182.175

Pmi X

84.3264

Energy

14.74

Sc 3 C

Sc 3 P

Smiles

C(O[H])(=O)c1c([H])c(OC([H])([H])[H])c([H])c(OC([H])([H])[H])c1[H]

Zagreb

37 Flag

Chi 3 C

0.90824

Chi 3 P

4.03634

Chi V 0

7.404

Chi V 1

3.63452

Chi V 2

2.40649

C Count

Kappa 1

11.0769

Kappa 2

5.02422

Kappa 3

Mol Log P

1.402

N Count

O Count

P Count

Sc 3 Ch

S Count

Alog P Mr

45.742

Chi 3 Ch

Dipole X

1.05808

Dipole Y

0.72069

Dipole Z

-0.00028

Iac Mean

1.49101

In Ch Ikey

IWPZKOJSYQZABD-UHFFFAOYSA-N

Is Chiral

Tcm Name

滇南红厚壳

Admet Bbb

-0.599

Chi V 3 C

0.26505

Chi V 3 P

1.59839

Es Sum D O

10.626

Es Sum T N

E Adj Equ

122.405

E Adj Mag

172.974

Hba Count

Hbd Count

Iac Total

34.2933

Jurs Rasa

0.56936

Jurs Rncg

0.26355

Jurs Rncs

5.87372

Jurs Rpcg

0.49822

Jurs Rpcs

5.05408

Jurs Rpsa

0.43063

Jurs Sasa

344.026

Jurs Tasa

195.878

Jurs Tpsa

148.148

Num Atoms

Num Bonds

Num Rings

Shadow Xy

53.1952

Shadow Xz

27.3954

Shadow Yz

24.3624

Shadow Nu

2.94771

Tcm Name2

DIAN NAN HONG HOU KE

V Adj Equ

104.676

V Adj Mag

122.211

Mol2 Path

/TCM_database/2007_3d_all/06202.mol2

Reference

4767

Chi V 3 Ch

Dipole Mag

1.28021

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.713

Es Sum Ss O

9.808

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

9.85496

Kappa 2 Am

4.13372

Kappa 3 Am

2.35118

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

4.488

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.087

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-1.003

Es Sum S Ch3

2.945

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-30.042

Jurs Dpsa 3

53.5595

Jurs Fnsa 1

0.54366

Jurs Fnsa 2

-0.72038

Jurs Fnsa 3

-0.12754

Jurs Fpsa 1

0.45633

Jurs Fpsa 2

0.26581

Jurs Fpsa 3

0.02814

Jurs Pnsa 1

187.034

Jurs Pnsa 2

-247.829

Jurs Pnsa 3

-43.8754

Jurs Ppsa 1

156.992

Jurs Ppsa 3

9.6841

Jurs Wnsa 1

64.3446

Jurs Wnsa 2

-85.2595

Jurs Wnsa 3

-15.0943

Jurs Wpsa 1

54.0093

Jurs Wpsa 3

3.33158

Num Pi Bonds

Tcm Name En

S. Yunnan Beautyleaf

Level1 Name

18.驱虫药(9-9)

Admet Psa 2 D

55.976

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

1.426

Admet Ext Ppb

-1.14848

Drug Likeness

0.767

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

1.96087

Shadow Xyfrac

0.59259

Shadow Xzfrac

0.80392

Shadow Yzfrac

0.8

Strain Energy

16.33

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

182.058

Molecular Sasa

355.032

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.0225

Shadow Ylength

8.95655

Shadow Zlength

3.40008

Level1 Name En

worm-expelling medicinal

Admet Bbb Level

Isomeric Smiles

COC1=CC(=CC(=C1)C(=O)O)OC

Molecular Savol

313.157

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.74382

Admet Solubility

-1.719

Canonical Smiles

COC1=CC(=CC(=C1)C(=O)O)OC

Herb Alias Names

3,5-DIMETHOXYBENZOIC ACID1132-21-4Benzoic acid, 3,5-dimethoxy-MFCD00002502UNII-38MY78ECKKNSC 85143,5-dimethoxy benzoic acid38MY78ECKKNSC 43744NSC-8514

Minimized Energy

-1.59

Molecular Weight

182.060

Molecular Volume

141.65

Molecular Weight

182.173

Num Macro Chains

Molecular Formula

C9H10O4

Molecular Formula

C9H10O4

Molecular Formula

C9H10O4

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

91.0535

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.706

Admet Ext Hepatotoxic

-2.43791

Admet Unknown Alog P98

Molecular Surface Area

198.57

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

55.76

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.256

Admet Ext Ppb Applicability#Md

9.30256

Fda Maximum Daily Dose (Fdamdd)

0.027

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.1583

Admet Ext Ppb Applicability#Mdpvalue

0.988852

Molecular Fractional Polar Surface Area

0.28

Admet Ext Hepatotoxic Applicability#Md

11.2672

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1.8e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.00256

Quantitative Estimate Of Drug Likeness（Qed）

0.767