IngredientID 37316

Linolenic acid

C18H30O2

Relationship Network

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

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Experiment: 1Herb: 12Ingredient: 1Reference: 2Target: 14Links: 29

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37316
Core Entity Id: 44682
Source Entity Count: 1
Preferred Name: Linolenic acid
Name En
Pubchem Id: 5280934
Smiles Canonical: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
Molecular Formula: C18H30O2
Molecular Weight: 278.4360
Inchikey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
Inchi: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
Isomeric Smiles: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
Cas Id
Ob Score: 45.0090
Mol Logp: 5.6605
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 13
Drug Likeness: 0.3480
Polar Surface Area: 37.2900
Molecular Volume: 257.2400
Alogp: 5.9710

Names

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

Name

(Z,Z,Z)-9,12,15-Octadecatrienoic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Alpha Linolenic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Α-Linolenic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(Z,Z,Z)-9,12,15-Octadecatrienoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(Z,Z,Z)-9,12,15-Octadecatrienoic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(z,z,z)-9,12,15-octadecatrienoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(z,z,z)-9,12,15-octadecatrienoic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(z,z,z)-9,12,15-octadecatrienoic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha Linolenic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-linolenic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha-linolenic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Linolenate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Linolenic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Linolenic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Linolenic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Α-Linolenic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

γ-linolenic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

天花粉

Role

TCM_name

Source

TCMBank

Preferred

Name

巴豆;益智仁;淫羊藿;醋柳果;山楂;蒙古黄芪;五加皮;冬虫夏草;双边栝楼;紫苏梗;柴胡;栝楼;杏仁;亚麻;斑纹芦荟;鸡冠子;黑子立国际蔘;紫苏;天花粉;枸杞根皮(地骨皮);柴胡(北柴胡);红花

Role

TCM_name

Source

TCMBank

Preferred

Name

浮萍; 沙菀子

Role

TCM_name

Source

TCMBank

Preferred

Name

BA DOU;YI ZHI REN;YIN YANG HUO;CU LIU GUO;SHAN ZHA;MENG GU HUANG QI;WU JIA PI;DONG CHONG XIA CAO;SHUANG BIAN GUA LOU;ZI SU GENG;CHAI HU;GUA LOU;XING REN;YA MA;BAN WEN LU HUI;JI GUAN ZI;HEI ZI LI GUO JI SHENG;ZI SU;TIAN HUA FEN;GOU QI GEN PI;CHAI HU;HONG HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

TIAN HUA FEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Mongolian Snakegourd Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Purging Croton;Sharpleaf Galangal;Shorthorned Epimedium ;Seabuckthorn Fruit ;Chinese Hawthorn;Mongolian Milkvetch;Slenderstyle Acanthopanax Root-bark;Aweto (Chinese Caterpillar Fungus);Rosthorn Snakegourd;Common Perilla Stem;Chinese Thorowax;Mongolian Snakegourd;Apricot Seed;Common FIax;Chinese AIoe Dried juice;Common Cockscomb Seed;Black-purple Scurrula*;Common PeriIIa;Mongolian Snakegourd Root;Chinese Wolfberry Root-bark ;Chinese Thorowax;Safflower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Spirodela polyrrhiza

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(Z,Z,Z)-9,12,15-Octadecatrienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(Z,Z,Z)-9,12,15-Octadecatrienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

463-40-1

Role

alias

Source

HERB_v2

Preferred

Name

463-40-1

Role

alias

Source

itcmdb_public

Preferred

Name

9-cis,12-cis,15-cis-Octadecatrienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

9-cis,12-cis,15-cis-Octadecatrienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

AC1O4D8M

Role

alias

Source

SymMap_v2

Preferred

Name

a-Linolenic acid

Role

alias

Source

HERB_v2

Preferred

Name

a-Linolenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

all-cis-9,12,15-Octadecatrienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

all-cis-9,12,15-Octadecatrienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Linolenic acid

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Linolenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

calcium (9E,12E,15E)-octadeca-9,12,15-trienoate

Role

alias

Source

SymMap_v2

Preferred

Name

cis,cis,cis-9,12,15-Octadecatrienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

cis,cis,cis-9,12,15-Octadecatrienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

linolenate

Role

alias

Source

HERB_v2

Preferred

Name

linolenate

Role

alias

Source

itcmdb_public

Preferred

Name

linolenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

linolenic acid

Role

alias

Source

HERB_v2

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(Z,Z,Z)-9,12,15-Octadecatrienoic AcidAlpha Linolenic AcidΑ-Linolenic AcidAlpha-linolenic acidLinolenateγ-linolenic acid天花粉巴豆;益智仁;淫羊藿;醋柳果;山楂;蒙古黄芪;五加皮;冬虫夏草;双边栝楼;紫苏梗;柴胡;栝楼;杏仁;亚麻;斑纹芦荟;鸡冠子;黑子立国际蔘;紫苏;天花粉;枸杞根皮(地骨皮);柴胡(北柴胡);红花浮萍; 沙菀子BA DOU;YI ZHI REN;YIN YANG HUO;CU LIU GUO;SHAN ZHA;MENG GU HUANG QI;WU JIA PI;DONG CHONG XIA CAO;SHUANG BIAN GUA LOU;ZI SU GENG;CHAI HU;GUA LOU;XING REN;YA MA;BAN WEN LU HUI;JI GUAN ZI;HEI ZI LI GUO JI SHENG;ZI SU;TIAN HUA FEN;GOU QI GEN PI;CHAI HU;HONG HUATIAN HUA FENMongolian Snakegourd RootPurging Croton;Sharpleaf Galangal;Shorthorned Epimedium ;Seabuckthorn Fruit ;Chinese Hawthorn;Mongolian Milkvetch;Slenderstyle Acanthopanax Root-bark;Aweto (Chinese Caterpillar Fungus);Rosthorn Snakegourd;Common Perilla Stem;Chinese Thorowax;Mongolian Snakegourd;Apricot Seed;Common FIax;Chinese AIoe Dried juice;Common Cockscomb Seed;Black-purple Scurrula*;Common PeriIIa;Mongolian Snakegourd Root;Chinese Wolfberry Root-bark ;Chinese Thorowax;SafflowerSpirodela polyrrhiza(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid463-40-19-cis,12-cis,15-cis-Octadecatrienoic acidAC1O4D8Ma-Linolenic acidall-cis-9,12,15-Octadecatrienoic acidcalcium (9E,12E,15E)-octadeca-9,12,15-trienoatecis,cis,cis-9,12,15-Octadecatrienoic acid1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

1955-33-528290-79-1463-40-1

Hit

C0190

Herb

HBIN013988HBIN015584HBIN033338HBIN033339HBIN049096

Npass

NPC121921NPC294548NPC52955

Tcmid

128872304623145241363174138181395914091840919

Tcmsp

MOL000432MOL005500

Sym Map

SMIT00044SMIT02576SMIT02588SMIT07248SMIT18311SMIT20035SMIT22288SMIT27585SMIT27641SMIT27649

Tcm Id

112391124029407294

Pub Chem

5280934

Tcmbank

TCMBANKIN002410TCMBANKIN009526TCMBANKIN052610TCMBANKIN057558TCMBANKIN060704

Drug Bank

DB00132

Etcm Ingredient

(Z,Z,Z)-9,12,15-Octadecatrienoic acidγ-linolenic acid

Itcmdb Generated

ITX-INGREDIENT-01BA31C3F800ITX-INGREDIENT-1B3EAB84AE9FITX-INGREDIENT-1DE569AFE542ITX-INGREDIENT-251F2A1333E2ITX-INGREDIENT-6159CA98015DITX-INGREDIENT-7A358CFD41F8ITX-INGREDIENT-7C5ECEC211DDITX-INGREDIENT-AE168C1CD199ITX-INGREDIENT-C21E4AC4237FITX-INGREDIENT-DB9669A0F1CDITX-INGREDIENT-E886E4B6211BITX-INGREDIENT-F0123069E3E6

Attributes

Merged source attributes and domain-specific metadata.

2.86595

3.2024

3.24286

Bic

0.63356

Cic

1.45597

Phi

14.9914

Sic

0.66312

Log D

4.522

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients,Metabolic ingredientsMetabolic ingredientsOther ingredientsQC ingredients

Alog P

5.971

Chi 0

14.8911

Chi 1

9.77005

Chi 2

7.13226

In Ch I

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

Mol Wt

278.4359999999999

Pmi X

187.677225.733225.745239.99

Energy

-0.27-0.29-0.31-0.37

Sc 3 C

Sc 3 P

Smiles

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

Zagreb

37 Flag

Chi 3 C

0.40824

Chi 3 P

4.38502

Chi V 0

12.8906

Chi V 1

7.93788

Chi V 2

4.99404

C Count

Kappa 1

Kappa 2

17.0526

Kappa 3

19.0588

Mol Log P

5.660500000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

89.635

Chi 3 Ch

Dipole X

-12.9362-8.61386-8.616594.32247

Dipole Y

-12.4422-2.47952-9.96123-9.9646

Dipole Z

-0.0005-0.000590.0001

Iac Mean

1.15854

In Ch Ikey

DTOSIQBPPRVQHS-PDBXOOCHSA-N

Is Chiral

Ob Score

45.00945.0090659145.009066

Suppress

Tcm Name

天花粉巴豆;益智仁;淫羊藿;醋柳果;山楂;蒙古黄芪;五加皮;冬虫夏草;双边栝楼;紫苏梗;柴胡;栝楼;杏仁;亚麻;斑纹芦荟;鸡冠子;黑子立国际蔘;紫苏;天花粉;枸杞根皮(地骨皮);柴胡(北柴胡);红花浮萍; 沙菀子莱服子 Raphanus sativus

Admet Bbb

1.088

Chi V 3 C

0.06454

Chi V 3 P

3.04146

Es Sum D O

10.314

Es Sum T N

E Adj Equ

175.251

E Adj Mag

199.421

Hba Count

Hbd Count

Iac Total

57.9274

Jurs Rasa

0.815810.816430.81673

Jurs Rncg

0.21611

Jurs Rncs

11.485111.531411.7166

Jurs Rpcg

0.88513

Jurs Rpcs

8.76511

Jurs Rpsa

0.183260.183560.18418

Jurs Sasa

578.491580.209581.603

Jurs Tasa

471.942473.874474.841

Jurs Tpsa

106.334106.548106.763

Num Atoms

Num Bonds

Num Rings

Shadow Xy

93.559193.90693.910894.0792

Shadow Xz

50.10850.108850.416550.4528

Shadow Yz

31.263931.26531.962632.194

Shadow Nu

5.152465.152545.171595.17304

Tcm Name2

V Adj Equ

181.177

V Adj Mag

199.421

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/浮萍/structure/linolenic acid.mol2/TCM_database/2003_3d_all/4930.mol2/TCM_database/2003_3d_all/6435.mol2/TCM_database/6.消食药(8-8)/莱服子 Raphanus sativus/3D/linolenic acid.mol2

Reference

22, 658, 660, 4329, 4655, 5398

Chi V 3 Ch

Dipole Mag

13.170913.171613.1717

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.498

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.85

Kappa 2 Am

15.906

Kappa 3 Am

17.9131

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

13.288

Es Sum Dss C

-0.675

Es Sum S Ch3

2.147

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-499.27-500.022-502.866

Jurs Dpsa 3

60.549960.588360.9045

Jurs Fnsa 1

0.930890.931520.9323

Jurs Fnsa 2

-1.42906-1.43003-1.43123

Jurs Fnsa 3

-0.09828-0.09853-0.09863

Jurs Fpsa 1

0.067690.068470.0691

Jurs Fpsa 2

0.019740.019970.02015

Jurs Fpsa 3

0.006090.006130.00614

Jurs Pnsa 1

538.88540.115542.234

Jurs Pnsa 2

-827.254-829.15-832.403

Jurs Pnsa 3

-56.9981-57.0203-57.3608

Jurs Ppsa 1

39.368839.610340.0934

Jurs Ppsa 3

3.543683.551773.56796

Jurs Wnsa 1

311.737313.379315.365

Jurs Wnsa 2

-478.559-481.08-484.128

Jurs Wnsa 3

-32.9729-33.0837-33.3612

Jurs Wpsa 1

22.89722.914223.2625

Jurs Wpsa 3

2.054672.061012.07016

Num Pi Bonds

Tcm Name En

Mongolian Snakegourd Root Purging Croton;Sharpleaf Galangal;Shorthorned Epimedium ;Seabuckthorn Fruit ;Chinese Hawthorn;Mongolian Milkvetch;Slenderstyle Acanthopanax Root-bark;Aweto (Chinese Caterpillar Fungus);Rosthorn Snakegourd;Common Perilla Stem;Chinese Thorowax;Mongolian Snakegourd;Apricot Seed;Common FIax;Chinese AIoe Dried juice;Common Cockscomb Seed;Black-purple Scurrula*;Common PeriIIa;Mongolian Snakegourd Root;Chinese Wolfberry Root-bark ;Chinese Thorowax;Safflower Raphanus sativusSpirodela polyrrhiza

Level1 Name

1.解表药(28-28)6.消食药(8-8)

Level2 Name

2.发散风热药(12-12)

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

10.091

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

5.971

Admet Ext Ppb

2.74434

Drug Likeness

0.348

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

3.898464.508564.508614.53242

Shadow Xyfrac

0.463940.464920.47727

Shadow Xzfrac

0.84090.84280.84343

Shadow Yzfrac

0.818710.819920.82279

Strain Energy

1.611.671.691.71

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

278.225

Molecular Sasa

580.634

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.522117.522417.588817.591

Shadow Ylength

11.22911.229411.463711.5046

Shadow Zlength

3.40053.400723.40103

Level1 Name En

digestant medicinalexterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Admet Bbb Level

Isomeric Smiles

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O

Molecular Savol

500.595

Molecule Weight

278.433|278.48278.48

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.69422

Admet Solubility

-4.41

Canonical Smiles

CCC=CCC=CCC=CCCCCCCCC(=O)O

Herb Alias Names

linolenic acid463-40-1linolenate(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acida-Linolenic acidcis,cis,cis-9,12,15-Octadecatrienoic acidall-cis-9,12,15-Octadecatrienoic acid(Z,Z,Z)-9,12,15-Octadecatrienoic acid9-cis,12-cis,15-cis-Octadecatrienoic acid

Minimized Energy

-1.98

Molecular Weight

278.220

Molecular Volume

257.24257.93258.27258.62

Molecular Weight

278.4 g/mol278.43

Molecule Formula

C18H30O2|C18H32O2C18H32O2

Num Macro Chains

Molecular Formula

C18H30O2

Molecular Formula

C18H30O2

Molecular Formula

C18H30O2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

44.0

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

-7.11

Admet Ext Hepatotoxic

-25.7141

Admet Unknown Alog P98

Molecular Surface Area

342.73

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

0.136

Admet Ext Ppb Applicability#Md

9.0031

Fda Maximum Daily Dose (Fdamdd)

0.2020.931

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.3491

Admet Ext Ppb Applicability#Mdpvalue

0.996698

Molecular Fractional Polar Surface Area

0.108

Admet Ext Hepatotoxic Applicability#Md

7.02237

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.001367

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.995115

Quantitative Estimate Of Drug Likeness（Qed）

0.348