IngredientID 54269

Cis-9,Cis-12-Linoleicacid

C18H31O2-

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 54269
Core Entity Id: 97280
Source Entity Count: 1
Preferred Name: Cis-9,Cis-12-Linoleicacid
Name En
Pubchem Id: 5280450
Smiles Canonical: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
Molecular Formula: C18H31O2-
Molecular Weight: 280.4450
Inchikey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
Inchi: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: 6.4160
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 14
Drug Likeness
Polar Surface Area: 37.2900
Molecular Volume: 266.8500
Alogp: 6.4160

Names

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

Name

Cis-9,Cis-12-Linoleicacid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

cis-9,cis-12-Linoleic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cis-9,cis-12-Linoleic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

杜衡;杜蘅;益智仁;华东蓝刺头;醋柳果;枸杞子;曼陀罗子;大枣;亚麻;鱼腥草;杏仁;枸杞根皮(骨皮);鸦胆子;人参;木香;斑纹芦荟;羌活;蒙古黄芪;紫苏;药用蒲公英;山楂;山茱萸;西洋参;槟榔;双边栝楼;黑子立国际蔘;大车前;蔓荆子;栝楼;毛曼陀罗子;天花粉;冬虫夏草;川芎;白果;茵陈蒿;干地黄;红花鸡;冠子;箭叶淫羊藿

Role

TCM_name

Source

TCMBank

Preferred

Name

DU HENG;YI ZHI REN;HUA DONG LAN CI TOU;Occurs in many plants;CU LIU GUO;GOU QI ZI;MAN TUO LUO ZI;DA ZAO;YA MA;YU XING CAO;XING REN;GOU QI GEN PI;YA DAN ZI;REN SHEN;MU XIANG;BAN WEN LU HUI;QIANG HUO;MENG GU HUANG QI;ZI SU;YAO YONG PU GONG YING;SHAN ZHA;SHAN ZHU YU;XI YANG SHEN;BING LANG;SHUANG BIAN GUA LOU;HEI ZI LI GUO JI SHENG;DA CHE QIAN;MAN JING ZI;GUA LOU;MAO MAN TUO LUO ZI;TIAN HUA FEN;DONG CHONG XIA CAO;CHUAN XIONG;BAI GUO;YIN CHEN HAO;GAN DI HUANG;HONG HUA;JI GUAN ZI;JIAN YE YIN YANG HUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Forbes Wildginger;Sharpleaf Galangal;East China Globethistle;Seabuckthorn Fruit;Chinese Wolfberry Fruit;Hindu Datura Seed;Chinese Date;Common Flax;Heartleaf Houttuynia;Apricot Seed;Chinese Wolfberry Root-bark;Java Brucea;Ginseng;Common Aucklandia (Costustoot);Chinese Aloe Dried Juice;Incised Notopterygium;Mongolian Milkvetch;Common Perilla;Officinal Dandelion;Chinese Hawthorn;Asiatic Cornelian Cherry;American Ginseng;Betenutpalm;Rosthorn Snakegourd;Black-purple Scurrula*;Rippleseed Plantain;Threeleaf Chastetree Fruit;Mongolian Snakegourd;Hairy Datura Seed;Mongolian Snakegourd Root;Aweto (Chinese Caterpillar Fungus);(Wallich Ligusticum);Ginkgo Nut;Capillary Wormwood;Adhesive Rehmannia Dried Root;Safflower;Common Cockscomb Seed;Sagittate Epimedium;

Role

TCM_name_en

Source

TCMBank

Preferred

Name

omega-3 fatty acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(Z, Z)-9, 12-Octadecadienoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(Z,Z)-9,12-Octadecadienoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(Z,Z)-9,12-octadecadienoic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

漏卢/山防风

Role

TCM_name

Source

TCMBank

Preferred

Name

HUA DONG LAN CI TOU

Role

TCM_name2

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

cis-9,cis-12-Linoleic acid杜衡;杜蘅;益智仁;华东蓝刺头;醋柳果;枸杞子;曼陀罗子;大枣;亚麻;鱼腥草;杏仁;枸杞根皮(骨皮);鸦胆子;人参;木香;斑纹芦荟;羌活;蒙古黄芪;紫苏;药用蒲公英;山楂;山茱萸;西洋参;槟榔;双边栝楼;黑子立国际蔘;大车前;蔓荆子;栝楼;毛曼陀罗子;天花粉;冬虫夏草;川芎;白果;茵陈蒿;干地黄;红花鸡;冠子;箭叶淫羊藿DU HENG;YI ZHI REN;HUA DONG LAN CI TOU;Occurs in many plants;CU LIU GUO;GOU QI ZI;MAN TUO LUO ZI;DA ZAO;YA MA;YU XING CAO;XING REN;GOU QI GEN PI;YA DAN ZI;REN SHEN;MU XIANG;BAN WEN LU HUI;QIANG HUO;MENG GU HUANG QI;ZI SU;YAO YONG PU GONG YING;SHAN ZHA;SHAN ZHU YU;XI YANG SHEN;BING LANG;SHUANG BIAN GUA LOU;HEI ZI LI GUO JI SHENG;DA CHE QIAN;MAN JING ZI;GUA LOU;MAO MAN TUO LUO ZI;TIAN HUA FEN;DONG CHONG XIA CAO;CHUAN XIONG;BAI GUO;YIN CHEN HAO;GAN DI HUANG;HONG HUA;JI GUAN ZI;JIAN YE YIN YANG HUOForbes Wildginger;Sharpleaf Galangal;East China Globethistle;Seabuckthorn Fruit;Chinese Wolfberry Fruit;Hindu Datura Seed;Chinese Date;Common Flax;Heartleaf Houttuynia;Apricot Seed;Chinese Wolfberry Root-bark;Java Brucea;Ginseng;Common Aucklandia (Costustoot);Chinese Aloe Dried Juice;Incised Notopterygium;Mongolian Milkvetch;Common Perilla;Officinal Dandelion;Chinese Hawthorn;Asiatic Cornelian Cherry;American Ginseng;Betenutpalm;Rosthorn Snakegourd;Black-purple Scurrula*;Rippleseed Plantain;Threeleaf Chastetree Fruit;Mongolian Snakegourd;Hairy Datura Seed;Mongolian Snakegourd Root;Aweto (Chinese Caterpillar Fungus);(Wallich Ligusticum);Ginkgo Nut;Capillary Wormwood;Adhesive Rehmannia Dried Root;Safflower;Common Cockscomb Seed;Sagittate Epimedium;omega-3 fatty acid(Z, Z)-9, 12-Octadecadienoic Acid(Z,Z)-9,12-Octadecadienoic acid漏卢/山防风HUA DONG LAN CI TOU

Cross References

Trusted external identifiers retained for this final record.

Sym Map

SMIT20034

Tcmbank

TCMBANKIN052021TCMBANKIN032543TCMBANKIN056813

Etcm Ingredient

cis-9,cis-12-Linoleic acidomega-3 fatty acid(Z,Z)-9,12-octadecadienoic acid

Itcmdb Generated

ITX-INGREDIENT-1BA29F8E5E75ITX-INGREDIENT-9907D06F0210ITX-INGREDIENT-4548B7597BDEITX-INGREDIENT-8942CE943D4BITX-INGREDIENT-4E4E108DA862ITX-INGREDIENT-7F51B0BCED84ITX-INGREDIENT-DD5BEF55158E

Attributes

Merged source attributes and domain-specific metadata.

2.83935

3.14355

3.18361

Bic

0.6367

Cic

1.48257

Phi

15.4459

Sic

0.65696

Log D

4.967

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

6.416

Chi 0

14.8911

Chi 1

9.77005

Chi 2

7.13226

Pmi X

279.771

Energy

-0.31

Sc 3 C

Sc 3 P

Smiles

C(O[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O

Zagreb

37 Flag

Chi 3 C

0.40824

Chi 3 P

4.38502

Chi V 0

13.1501

Chi V 1

8.28805

Chi V 2

5.37447

C Count

Kappa 1

Kappa 2

17.0526

Kappa 3

19.0588

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

88.518

Chi 3 Ch

Dipole X

-12.9579

Dipole Y

-2.30744

Dipole Z

-0.00069

Iac Mean

1.14161

Is Chiral

Suppress

Tcm Name

Admet Bbb

1.226

Chi V 3 C

0.06454

Chi V 3 P

3.34127

Es Sum D O

10.318

Es Sum T N

E Adj Equ

175.251

E Adj Mag

199.421

Hba Count

Hbd Count

Iac Total

59.3642

Jurs Rasa

0.81854

Jurs Rncg

0.21985

Jurs Rncs

11.7312

Jurs Rpcg

0.88513

Jurs Rpcs

8.76511

Jurs Rpsa

0.18145

Jurs Sasa

587.186

Jurs Tasa

480.637

Jurs Tpsa

106.548

Num Atoms

Num Bonds

Num Rings

Shadow Xy

94.8689

Shadow Xz

51.806

Shadow Yz

33.8539

Shadow Nu

5.31637

Tcm Name2

V Adj Equ

181.177

V Adj Mag

199.421

Mol2 Path

/TCM_database/2003_3d_all/4927.mol2

Reference

2, 500, 660, 900, 4329, 4415, 4655

Chi V 3 Ch

Dipole Mag

13.1617

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.502

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.11

Kappa 2 Am

16.1652

Kappa 3 Am

18.1721

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

9.078

Es Sum Dss C

-0.671

Es Sum S Ch3

2.234

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-508.448

Jurs Dpsa 3

59.9365

Jurs Fnsa 1

0.93295

Jurs Fnsa 2

-1.40782

Jurs Fnsa 3

-0.09604

Jurs Fpsa 1

0.06704

Jurs Fpsa 2

0.01955

Jurs Fpsa 3

0.00603

Jurs Pnsa 1

547.817

Jurs Pnsa 2

-826.65

Jurs Pnsa 3

-56.3929

Jurs Ppsa 1

39.3688

Jurs Ppsa 3

3.54368

Jurs Wnsa 1

321.67

Jurs Wnsa 2

-485.397

Jurs Wnsa 3

-33.1131

Jurs Wpsa 1

23.1168

Jurs Wpsa 3

2.0808

Num Pi Bonds

Tcm Name En

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

3.止咳平喘药(11-11)

Admet Psa 2 D

38.116

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

13.203

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

6.416

Admet Ext Ppb

3.23674

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 Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.99159

Shadow Xyfrac

0.43397

Shadow Xzfrac

0.84249

Shadow Yzfrac

0.82331

Strain Energy

1.6

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

280.24

Molecular Sasa

587.094

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

18.0807

Shadow Ylength

12.0905

Shadow Zlength

3.40094

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cough-suppressing and panting-calming medicinal

Admet Bbb Level

Molecular Savol

502.881

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.30786

Admet Solubility

-4.703

Minimized Energy

-1.91

Molecular Weight

279.230

Molecular Volume

266.85

Molecular Weight

280.445

Num Macro Chains

Molecular Formula

C18H31O2-

Molecular Formula

C18H32O2

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

78.9921

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-7.292

Admet Ext Hepatotoxic

-29.1602

Admet Unknown Alog P98

Molecular Surface Area

346.72

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

37.29

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.134

Admet Ext Ppb Applicability#Md

9.77019

Fda Maximum Daily Dose (Fdamdd)

0.017

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.0354

Admet Ext Ppb Applicability#Mdpvalue

0.948059

Molecular Fractional Polar Surface Area

0.107

Admet Ext Hepatotoxic Applicability#Md

7.11461

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.00028

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.99285

Quantitative Estimate Of Drug Likeness（Qed）

0.318