IngredientID 720

Azelex

C9H16O4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Trial: 7Herb: 12Ingredient: 1Meta-analysis: 4Reference: 1Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 720
Core Entity Id: 3993
Source Entity Count: 1
Preferred Name: Azelex
Name En
Pubchem Id: 2266
Smiles Canonical: C(CCCC(=O)O)CCCC(=O)O
Molecular Formula: C9H16O4
Molecular Weight: 188.2230
Inchikey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Inchi: InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
Isomeric Smiles: C(CCCC(=O)O)CCCC(=O)O
Cas Id
Ob Score: 16.9000
Mol Logp: 1.8863
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 8
Drug Likeness: 0.5700
Polar Surface Area: 74.5900
Molecular Volume: 152.2900
Alogp: 1.9210

Names

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

Name

2,4 Azelaic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Azelex

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

2,4 Azelaic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2,4 azelaic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2,4 azelaic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Azelaic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Azelaic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Azelaic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Azelaic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Azelex

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Azelex

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Azelex

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Azelex

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Azelex

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

azelaic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

党参;当归;木槿皮;黄蒿;四尺四棱草;白薇

Role

TCM_name

Source

TCMBank

Preferred

Name

鸦胆子

Role

TCM_name

Source

TCMBank

Preferred

Name

DANG SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Brucea javanica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pilose Asiabell ;Shrubalthea Bark ;Chinese AngeIica;Fourteech Schnabelia;Radix Cynanchi Atrati

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,7-Heptanedicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

1,7-Heptanedicarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

1,7-Heptanedicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

1,9-Nonanedioic acid

Role

alias

Source

itcmdb_public

Preferred

Name

1,9-Nonanedioic acid

Role

alias

Source

TCMBank

Preferred

Name

1,9-Nonanedioic acid

Role

alias

Source

HERB_v2

Preferred

Name

123-99-9

Role

alias

Source

HERB_v2

Preferred

Name

123-99-9

Role

alias

Source

itcmdb_public

Preferred

Name

123-99-9

Role

alias

Source

TCMBank

Preferred

Name

2,4 azelaic acid

Role

alias

Source

TCMBank

Preferred

Name

246379_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

26776-28-3

Role

alias

Source

TCMBank

Preferred

Name

27825-99-6

Role

alias

Source

TCMBank

Preferred

Name

32733-99-6

Role

alias

Source

TCMBank

Preferred

Name

4-02-00-02055 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

458317_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

8-Carboxyoctanoate

Role

alias

Source

TCMBank

Preferred

Name

8-carboxylatooctanoate

Role

alias

Source

TCMBank

Preferred

Name

9-oxido-9-oxononanoate

Role

alias

Source

TCMBank

Preferred

Name

A805183

Role

alias

Source

TCMBank

Preferred

Name

A96150_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

AC1MWLWR

Role

alias

Source

TCMBank

Preferred

Name

AGN-191861

Role

alias

Source

TCMBank

Preferred

Name

AI3-06299

Role

alias

Source

TCMBank

Preferred

Name

AIDS002603

Role

alias

Source

TCMBank

Preferred

Name

AZ1

Role

alias

Source

TCMBank

Preferred

Name

Acide azelaique [French]

Role

alias

Source

TCMBank

Preferred

Name

Acido azelaico [Spanish]

Role

alias

Source

TCMBank

Preferred

Name

Acidum azelaicum [Latin]

Role

alias

Source

TCMBank

Preferred

Name

Anchoic acid

Role

alias

Source

HERB_v2

Preferred

Name

Anchoic acid

Role

alias

Source

TCMBank

Preferred

Name

Anchoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Azelaic acid (USAN)

Role

alias

Source

TCMBank

Preferred

Name

Azelaic acid [USAN:INN]

Role

alias

Source

TCMBank

Preferred

Name

Azelaic acid polyanhydride

Role

alias

Source

TCMBank

Preferred

Name

Azelaic acid, technical grade

Role

alias

Source

TCMBank

Preferred

Name

Azelaic polyanhydride

Role

alias

Source

TCMBank

Preferred

Name

Azelex

Role

alias

Source

itcmdb_public

Preferred

Name

Azelex

Role

alias

Source

HERB_v2

Preferred

Name

Azelex (TN)

Role

alias

Source

TCMBank

Preferred

Name

BRN 1101094

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_001756

Role

alias

Source

TCMBank

Preferred

Name

C08261

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:78208

Role

alias

Source

TCMBank

Preferred

Name

CJ-24076

Role

alias

Source

TCMBank

Preferred

Name

D03034

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_000532

Role

alias

Source

TCMBank

Preferred

Name

EINECS 204-669-1

Role

alias

Source

TCMBank

Preferred

Name

EU-0100051

Role

alias

Source

TCMBank

Preferred

Name

Emerox 1110

Role

alias

Source

TCMBank

Preferred

Name

Emerox 1144

Role

alias

Source

TCMBank

Preferred

Name

Finacea

Role

alias

Source

itcmdb_public

Preferred

Name

Finacea

Role

alias

Source

HERB_v2

Preferred

Name

Finacea

Role

alias

Source

TCMBank

Preferred

Name

Finacea (TN)

Role

alias

Source

TCMBank

Preferred

Name

Finevin

Role

alias

Source

TCMBank

Preferred

Name

Heptanedicarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

IDI1_000532

Role

alias

Source

TCMBank

Preferred

Name

KBio1_000532

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000437

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003005

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005573

Role

alias

Source

TCMBank

Preferred

Name

KBio3_001256

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_000662

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000437

Role

alias

Source

TCMBank

Preferred

Name

LMFA01170054

Role

alias

Source

TCMBank

Preferred

Name

LS-22779

Role

alias

Source

TCMBank

Preferred

Name

Lepargylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Lepargylic acid

Role

alias

Source

TCMBank

Preferred

Name

Lepargylic acid

Role

alias

Source

HERB_v2

Preferred

Name

Lopac-246379

Role

alias

Source

TCMBank

Preferred

Name

Lopac0_000051

Role

alias

Source

TCMBank

Preferred

Name

MLS000069659

Role

alias

Source

TCMBank

Preferred

Name

NCGC00014993-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00093565-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00093565-03

Role

alias

Source

TCMBank

Preferred

Name

NCGC00093565-04

Role

alias

Source

TCMBank

Preferred

Name

NCGC00093565-06

Role

alias

Source

TCMBank

Preferred

Name

NINDS_000532

Role

alias

Source

TCMBank

Preferred

Name

NONANEDIOIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

NONANEDIOIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 19493

Role

alias

Source

TCMBank

Preferred

Name

Nonanedioic acid

Role

alias

Source

TCMBank

Preferred

Name

Nonanedioic acid, homopolymer

Role

alias

Source

TCMBank

Preferred

Name

Polyazelaic anhydride

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066619.P001

Role

alias

Source

TCMBank

Preferred

Name

SH-441

Role

alias

Source

TCMBank

Preferred

Name

SMR000059164

Role

alias

Source

TCMBank

Preferred

Name

SPBio_001089

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1500648

Role

alias

Source

TCMBank

Preferred

Name

Skinorem

Role

alias

Source

TCMBank

Preferred

Name

Skinoren

Role

alias

Source

HERB_v2

Preferred

Name

Skinoren

Role

alias

Source

itcmdb_public

Preferred

Name

Skinoren

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000995

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_000278

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_000401

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_001304

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000057

Role

alias

Source

TCMBank

Preferred

Name

ZK 62498

Role

alias

Source

TCMBank

Preferred

Name

azelaate

Role

alias

Source

TCMBank

Preferred

Name

azelaate(2-)

Role

alias

Source

TCMBank

Preferred

Name

azelaic acid

Role

alias

Source

HERB_v2

Preferred

Name

azelaic acid

Role

alias

Source

itcmdb_public

Preferred

Name

azelaicacid

Role

alias

Source

TCMBank

Preferred

Name

azelate

Role

alias

Source

TCMBank

Preferred

Name

nonanedioate

Role

alias

Source

TCMBank

Preferred

Name

nonanedioate(2-)

Role

alias

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2,4 Azelaic AcidAzelaic Acid党参;当归;木槿皮;黄蒿;四尺四棱草;白薇鸦胆子DANG SHENBrucea javanicaPilose Asiabell ;Shrubalthea Bark ;Chinese AngeIica;Fourteech Schnabelia;Radix Cynanchi Atrati1,7-Heptanedicarboxylic acid1,9-Nonanedioic acid123-99-9246379_ALDRICH26776-28-327825-99-632733-99-64-02-00-02055 (Beilstein Handbook Reference)458317_ALDRICH8-Carboxyoctanoate8-carboxylatooctanoate9-oxido-9-oxononanoateA805183A96150_ALDRICHAC1MWLWRAGN-191861AI3-06299AIDS002603AZ1Acide azelaique [French]Acido azelaico [Spanish]Acidum azelaicum [Latin]Anchoic acidAzelaic acid (USAN)Azelaic acid [USAN:INN]Azelaic acid polyanhydrideAzelaic acid, technical gradeAzelaic polyanhydrideAzelex (TN)BRN 1101094BSPBio_001756C08261CHEBI:78208CJ-24076D03034DivK1c_000532EINECS 204-669-1EU-0100051Emerox 1110Emerox 1144FinaceaFinacea (TN)FinevinHeptanedicarboxylic acidIDI1_000532KBio1_000532KBio2_000437KBio2_003005KBio2_005573KBio3_001256KBioGR_000662KBioSS_000437LMFA01170054LS-22779Lepargylic acidLopac-246379Lopac0_000051MLS000069659NCGC00014993-01NCGC00093565-02NCGC00093565-03NCGC00093565-04NCGC00093565-06NINDS_000532NONANEDIOIC ACIDNSC 19493Nonanedioic acid, homopolymerPolyazelaic anhydrideSDCCGMLS-0066619.P001SH-441SMR000059164SPBio_001089SPECTRUM1500648SkinoremSkinorenSpectrum2_000995Spectrum3_000278Spectrum4_000401Spectrum5_001304Spectrum_000057ZK 62498azelaateazelaate(2-)azelaicacidazelatenonanedioatenonanedioate(2-)2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

32733-99-6

Hit

C0563C1092

Herb

HBIN004290HBIN017449HBIN017450

Npass

NPC214608

Tcmid

20562440742326

Tcmsp

MOL001314

Sym Map

SMIT02121SMIT02631SMIT03757SMIT20508

Tcm Id

6449

Pub Chem

22663801344

Tcmbank

TCMBANKIN040797TCMBANKIN055196TCMBANKIN057969

Drug Bank

DB00548

Etcm Ingredient

Azelaic acidAzelex

Itcmdb Generated

ITX-INGREDIENT-50FEEDB3AB95ITX-INGREDIENT-6FFD0BE098A2ITX-INGREDIENT-79DDE608F93BITX-INGREDIENT-881C74E97480

Attributes

Merged source attributes and domain-specific metadata.

2.192

2.89669

3.02852

Bic

0.57572

Cic

1.50843

Phi

7.43702

Sic

0.59236

Log D

-0.976

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.921

Chi 0

10.1044

Chi 1

6.12589

Chi 2

5.13281

In Ch I

InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

Mol Wt

188.223

Pmi X

16.284116.2846

Energy

2.222.23

Sc 3 C

Sc 3 P

Smiles

C(CCCC(=O)O)CCCC(=O)OC([H])([H])(C(O[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])=OO([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]

Zagreb

37 Flag

Chi 3 C

0.81649

Chi 3 P

2.56294

Chi V 0

7.66067

Chi V 1

4.56256

Chi V 2

3.05524

C Count

Kappa 1

Kappa 2

8.59171

Kappa 3

Mol Log P

1.8863

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

46.542

Chi 3 Ch

Dipole X

-3e-050.00025

Dipole Y

-0.88222-0.88238

Dipole Z

-0.000080.00018

Iac Mean

1.39145

In Ch Ikey

BDJRBEYXGGNYIS-UHFFFAOYSA-N

Is Chiral

Ob Score

16.916.90012816.90012824

Suppress

Tcm Name

党参;当归;木槿皮;黄蒿;四尺四棱草;白薇鸦胆子

Admet Bbb

-0.766

Chi V 3 C

0.12909

Chi V 3 P

1.78128

Es Sum D O

20.199

Es Sum T N

E Adj Equ

98.1059

E Adj Mag

122.211

Hba Count

Hbd Count

Iac Total

40.3521

Jurs Rasa

0.45506

Jurs Rncg

0.22977

Jurs Rncs

12.2111

Jurs Rpcg

0.44256

Jurs Rpcs

4.48944

Jurs Rpsa

0.54493

Jurs Sasa

392.228

Jurs Tasa

178.488

Jurs Tpsa

213.74

Num Atoms

Num Bonds

Num Rings

Shadow Xy

57.982857.9876

Shadow Xz

43.822643.8246

Shadow Yz

13.598213.5986

Shadow Nu

4.57174.57197

Tcm Name2

DANG SHEN

V Adj Equ

99.6227

V Adj Mag

110.039

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/azelaic acid.mol2/TCM_database/2003_3d_all/764.mol2

Reference

2, 519, 658

Chi V 3 Ch

Dipole Mag

0.882210.88237

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

16.622

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.26

Kappa 2 Am

7.88591

Kappa 3 Am

11.26

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

-1.518

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-233.786

Jurs Dpsa 3

71.7233

Jurs Fnsa 1

0.79802

Jurs Fnsa 2

-1.15224

Jurs Fnsa 3

-0.16476

Jurs Fpsa 1

0.20197

Jurs Fpsa 2

0.11781

Jurs Fpsa 3

0.01811

Jurs Pnsa 1

313.007

Jurs Pnsa 2

-451.939

Jurs Pnsa 3

-64.6198

Jurs Ppsa 1

79.2206

Jurs Ppsa 3

7.10355

Jurs Wnsa 1

122.77

Jurs Wnsa 2

-177.263

Jurs Wnsa 3

-25.3457

Jurs Wpsa 1

31.0725

Jurs Wpsa 3

2.78621

Num Pi Bonds

Tcm Name En

Brucea javanicaPilose Asiabell ;Shrubalthea Bark ;Chinese AngeIica;Fourteech Schnabelia;Radix Cynanchi Atrati

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Admet Psa 2 D

76.232

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

4.528

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

1.921

Admet Ext Ppb

-2.44823

Drug Likeness

0.57

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

3.41723.41721

Shadow Xyfrac

0.69088

Shadow Xzfrac

0.82905

Shadow Yzfrac

0.74074

Strain Energy

3.193.2

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

188.105

Molecular Sasa

392.51

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.545515.5456

Shadow Ylength

5.39875.39911

Shadow Zlength

3.400193.40037

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric Smiles

C(CCCC(=O)O)CCCC(=O)O

Molecular Savol

340.066

Molecule Weight

188.25

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.19357

Admet Solubility

-1.062

Canonical Smiles

C(CCCC(=O)O)CCCC(=O)O

Herb Alias Names

azelaic acidNONANEDIOIC ACID123-99-9FinaceaAnchoic acidAzelexLepargylic acid1,7-Heptanedicarboxylic acidSkinoren1,9-Nonanedioic acid

Minimized Energy

-0.97

Molecular Weight

188.100

Molecular Volume

152.29

Molecular Weight

188.22 g/mol188.221

Molecule Formula

C9H16O4

Num Macro Chains

Molecular Formula

C9H16O4

Molecular Formula

C9H16O4

Molecular Formula

C9H16O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

2121.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

141.333

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.061

Admet Ext Hepatotoxic

-14.8778

Admet Unknown Alog P98

Molecular Surface Area

213.04

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

74.59

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.36

Admet Ext Ppb Applicability#Md

6.78492

Fda Maximum Daily Dose (Fdamdd)

0.0180.021

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.35711

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.35

Admet Ext Hepatotoxic Applicability#Md

5.71456

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.269385

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.999998

Quantitative Estimate Of Drug Likeness（Qed）

0.4650.570