IngredientID 20869

Gynesine

C18H34O2

Relationship Network

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

Click a node to open it in a new tab

Experiment: 12Herb: 12Ingredient: 1Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20869
Core Entity Id: 26378
Source Entity Count: 1
Preferred Name: Gynesine
Name En
Pubchem Id: 445639
Smiles Canonical: CCCCCCCC/C=C/CCCCCCCC(=O)O
Molecular Formula: C18H34O2
Molecular Weight: 137.1380
Inchikey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
Inchi: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
Isomeric Smiles: CCCCCCCC/C=C/CCCCCCCC(=O)O
Cas Id: 112-80-1
Ob Score: 33.1280
Mol Logp: -1.1254
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 1
Drug Likeness: 0.2910
Polar Surface Area: 37.2900
Molecular Volume: 105.9800
Alogp: -0.4100

Names

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

Name

9-Octadecenoic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Elaidic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

9-Octadecenoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

9-Octadecenoic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

9-octadecenoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

9-octadecenoic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

9-octadecenoic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Elaidic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Elaidic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Elaidic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Elaidic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gynesine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gynesine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gynesine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Oleic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Oleic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Oleic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Trigonelline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Trigonelline

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Trigonelline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

gynesine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

oleic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

trigonelline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

火麻仁

Role

TCM_name

Source

TCMBank

Preferred

Name

灯笼草; 胡桃叶;

Role

TCM_name

Source

TCMBank

Preferred

Name

肉豆蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

豌豆;白鲜皮;胡卢巴;洋蓍草;紫茉莉叶;苜蓿;紫云英;使君子叶;羊角拗;冬瓜籽;桑叶;半夏;火麻仁;麻花;茄页;洋蓍草;茄子;茄叶;西红柿;使君子;南瓜;相思子豆

Role

TCM_name

Source

TCMBank

Preferred

Name

Bupleurum chinense

Role

TCM_name2

Source

TCMBank

Preferred

Name

DENG LONG CAO; HU TAO YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

WAN DOUBAI XIAN PI;HU LU BA;YANG SHI CAO;ZI MO LI YE;MU XUZI YUN YING;SHI JUN ZI YE;Strophanthus sp;DONG GUA ZI;SANG YE;BAN XIA;HUO MA REN;MA HUA;QIE YE;YANG SHI CAO;QIE ZI;FAN QIE;SHI JUN ZI;NAN GUA;XIANG SI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cannabis sativa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Garden Pea;Densefruit Pittany Root-bark;Common Fenugreek;Common Yarrow;Common Four-o’clock Leaf;Alfalfa;Chinese Milkvetch;Rangooncreeper Leaf;Chinese Waxgourd Seed;White Mulberry Leaf;Ternate Pinellia;Hemp Fimble Seed;Hemp Fimble Flower*;Hemp FimbIe;Garden Eggplant Leaf;Common Yarrow;Garden Eggplant;Tomato;Rangooncreeper;Cushaw;Coralhead Plant

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Myristica fragrans

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Peruvian Groundcherry ; English Walnut Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Radix Bupleuri

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E)-Oleic acid

Role

alias

Source

HERB_v2

Preferred

Name

(E)-Oleic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-octadec-9-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(E)-octadec-9-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-Octadec-9-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-Octadec-9-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

1-Methylpyridinium-3-carboxylate hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

1-methyl-3-pyridin-1-iumcarboxylate hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

1-methylpyridin-1-ium-3-carboxylate hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

1-methylpyridinium-3-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

1-methylpyridinium-3-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

112-79-8

Role

alias

Source

HERB_v2

Preferred

Name

112-79-8

Role

alias

Source

itcmdb_public

Preferred

Name

112-80-1

Role

alias

Source

itcmdb_public

Preferred

Name

112-80-1

Role

alias

Source

HERB_v2

Preferred

Name

535-83-1

Role

alias

Source

HERB_v2

Preferred

Name

535-83-1

Role

alias

Source

itcmdb_public

Preferred

Name

9-Octadecenoic acid, (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

9-Octadecenoic acid, (E)-

Role

alias

Source

HERB_v2

Preferred

Name

9-octadecenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

9-octadecenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

9-octadecenoic acid, (9E)-

Role

alias

Source

HERB_v2

Preferred

Name

9-octadecenoic acid, (9E)-

Role

alias

Source

itcmdb_public

Preferred

Name

A833196

Role

alias

Source

TCMBank

Preferred

Name

AC1O4WFS

Role

alias

Source

TCMBank

Preferred

Name

Betain nicotinate

Role

alias

Source

itcmdb_public

Preferred

Name

Betain nicotinate

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL489961

Role

alias

Source

TCMBank

Preferred

Name

Caffearine

Role

alias

Source

itcmdb_public

Preferred

Name

Caffearine

Role

alias

Source

HERB_v2

Preferred

Name

Coffearin

Role

alias

Source

itcmdb_public

Preferred

Name

Coffearin

Role

alias

Source

HERB_v2

Preferred

Name

Coffearine

Role

alias

Source

HERB_v2

Preferred

Name

Coffearine

Role

alias

Source

itcmdb_public

Preferred

Name

Elaidic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Elaidic acid

Role

alias

Source

HERB_v2

Preferred

Name

Elaidoic acid

Role

alias

Source

HERB_v2

Preferred

Name

Elaidoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Glycon wo

Role

alias

Source

itcmdb_public

Preferred

Name

Glycon wo

Role

alias

Source

HERB_v2

Preferred

Name

Gynesine

Role

alias

Source

HERB_v2

Preferred

Name

Gynesine

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00077250

Role

alias

Source

TCMBank

Preferred

Name

N-Methylnicotinate

Role

alias

Source

HERB_v2

Preferred

Name

N-Methylnicotinate

Role

alias

Source

itcmdb_public

Preferred

Name

N-Methylnicotinic acid betaine hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

Prestwick_70

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL468365

Role

alias

Source

TCMBank

Preferred

Name

T-6500

Role

alias

Source

TCMBank

Preferred

Name

Trigenolline

Role

alias

Source

HERB_v2

Preferred

Name

Trigenolline

Role

alias

Source

itcmdb_public

Preferred

Name

Trigonelline

Role

alias

Source

itcmdb_public

Preferred

Name

Trigonelline

Role

alias

Source

HERB_v2

Preferred

Name

Vopcolene 27

Role

alias

Source

itcmdb_public

Preferred

Name

Vopcolene 27

Role

alias

Source

HERB_v2

Preferred

Name

Wecoline OO

Role

alias

Source

itcmdb_public

Preferred

Name

Wecoline OO

Role

alias

Source

HERB_v2

Preferred

Name

cis-9-Octadecenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

cis-9-Octadecenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

cis-Oleic acid

Role

alias

Source

itcmdb_public

Preferred

Name

cis-Oleic acid

Role

alias

Source

HERB_v2

Preferred

Name

gynesine

Role

alias

Source

TCMBank

Preferred

Name

oleate

Role

alias

Source

HERB_v2

Preferred

Name

oleate

Role

alias

Source

itcmdb_public

Preferred

Name

trans-9-Octadecenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

trans-9-Octadecenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

trans-Elaidic acid

Role

alias

Source

HERB_v2

Preferred

Name

trans-Elaidic acid

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Oleic acid

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Oleic acid

Role

alias

Source

HERB_v2

Preferred

Name

trigonellin

Role

alias

Source

TCMBank

Preferred

Name

trigonelline

Role

alias

Source

TCMBank

Preferred

Name

trigonelline HCl

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

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

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

Cis-Oleic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

cis-oleic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

鸦胆子

Role

TCM_name

Source

TCMBank

Preferred

Name

Brucea javanica

Role

TCM_name_en

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

Name

黑子立国际蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

HEI ZI LI GUO JI SHENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Black-purple Scurrula*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

海金沙; 肉豆蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

Lygodium japonicum; Myristica fragrans

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27); 14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal; astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.利水通淋药(11-11); 2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and strangury-relieving medicinal; lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

oleic acid;cis-oleic acid;oleinic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

9-Octadecenoic AcidElaidic AcidOleic AcidTrigonelline柴胡火麻仁灯笼草; 胡桃叶;肉豆蔻豌豆;白鲜皮;胡卢巴;洋蓍草;紫茉莉叶;苜蓿;紫云英;使君子叶;羊角拗;冬瓜籽;桑叶;半夏;火麻仁;麻花;茄页;洋蓍草;茄子;茄叶;西红柿;使君子;南瓜;相思子豆Bupleurum chinenseDENG LONG CAO; HU TAO YEWAN DOUBAI XIAN PI;HU LU BA;YANG SHI CAO;ZI MO LI YE;MU XUZI YUN YING;SHI JUN ZI YE;Strophanthus sp;DONG GUA ZI;SANG YE;BAN XIA;HUO MA REN;MA HUA;QIE YE;YANG SHI CAO;QIE ZI;FAN QIE;SHI JUN ZI;NAN GUA;XIANG SI ZICannabis sativaGarden Pea;Densefruit Pittany Root-bark;Common Fenugreek;Common Yarrow;Common Four-o’clock Leaf;Alfalfa;Chinese Milkvetch;Rangooncreeper Leaf;Chinese Waxgourd Seed;White Mulberry Leaf;Ternate Pinellia;Hemp Fimble Seed;Hemp Fimble Flower*;Hemp FimbIe;Garden Eggplant Leaf;Common Yarrow;Garden Eggplant;Tomato;Rangooncreeper;Cushaw;Coralhead PlantMyristica fragransPeruvian Groundcherry ; English Walnut LeafRadix Bupleuri(E)-Oleic acid(E)-octadec-9-enoic acid(Z)-Octadec-9-enoic acid1-Methylpyridinium-3-carboxylate hydrochloride1-methyl-3-pyridin-1-iumcarboxylate hydrochloride1-methylpyridin-1-ium-3-carboxylate hydrochloride1-methylpyridinium-3-carboxylate112-79-8112-80-1535-83-19-Octadecenoic acid, (E)-9-octadecenoic acid, (9E)-A833196AC1O4WFSBetain nicotinateCHEMBL489961CaffearineCoffearinCoffearineElaidoic acidGlycon woMFCD00077250N-MethylnicotinateN-Methylnicotinic acid betaine hydrochloridePrestwick_70SCHEMBL468365T-6500TrigenollineVopcolene 27Wecoline OOcis-9-Octadecenoic acidcis-Oleic acidoleatetrans-9-Octadecenoic acidtrans-Elaidic acidtrans-Oleic acidtrigonellintrigonelline HCl1.解表药(28-28)14.收涩药(17-17)astringent medicinalexterior-releasing medicinal2.发散风热药(12-12)2.歛肺涩肠(8-8)lung-intestine astringent medicinalwind-heat dispersing鸦胆子Brucea javanica2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal黑子立国际蔘HEI ZI LI GUO JI SHENGBlack-purple Scurrula*海金沙; 肉豆蔻Lygodium japonicum; Myristica fragrans4.利水渗湿药(27-27); 14.收涩药(17-17)dampness-resolving medicinal; astringent medicinal2.利水通淋药(11-11); 2.歛肺涩肠(8-8)water-draining and strangury-relieving medicinal; lung-intestine astringent medicinaloleic acid;cis-oleic acid;oleinic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

112-80-16138-40-5

Hit

C0263C0459

Herb

HBIN014155HBIN024961HBIN028587HBIN038026HBIN047059HBIN047060HBIN020903HBIN038035

Npass

NPC230085NPC261831NPC424NPC7106

Tcmid

160562164623306240683094167302381633078

Tcmsp

MOL000675MOL001308MOL002052MOL003870

Sym Map

SMIT00066SMIT01652SMIT02615SMIT04365SMIT05879SMIT16985SMIT19183SMIT23006

Tcm Id

13699137002095241442414537111126111271112811129111301113111132111331382813829138301383113832138331429414295143011430214303146211462314624151281512915277168601686116907169081690916910169111691416915169161691716918169191692016921185851859918600

Pub Chem

4456395570637517965

Tcmbank

TCMBANKIN023448TCMBANKIN029788TCMBANKIN051008TCMBANKIN052918TCMBANKIN055843TCMBANKIN058004TCMBANKIN017333TCMBANKIN054410TCMBANKIN057187TCMBANKIN060958

Etcm Ingredient

9-Octadecenoic acidgynesinecis-oleic acid

Itcmdb Generated

ITX-INGREDIENT-4D143D07D53AITX-INGREDIENT-52BAB82B0911ITX-INGREDIENT-6690A99DD651ITX-INGREDIENT-76C6FB7535CAITX-INGREDIENT-8107039E4B12ITX-INGREDIENT-C90F4009B440ITX-INGREDIENT-CFD29B6E888EITX-INGREDIENT-D7F2609A731EITX-INGREDIENT-3458B0E97316ITX-INGREDIENT-638A9B04DE5DITX-INGREDIENT-750EE670C669ITX-INGREDIENT-80087FBDCEE4ITX-INGREDIENT-D2D7230AD747

Attributes

Merged source attributes and domain-specific metadata.

2.460962.92192

2.947433.03653

3.075813.10752

Bic

0.560280.76744

Cic

0.399991.86096

Phi

1.7766915.9071

Sic

0.569410.87958

Log D

-0.4085.412

Sc 0

1020

Sc 1

1019

Sc 2

1319

Type

Blood ingredients,Other ingredients,Metabolic ingredients,QC ingredientsOther ingredients

Alog P

-0.416.86

Chi 0

14.89117.56047

Chi 1

4.698379.77005

Chi 2

4.275877.13226

In Ch I

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

Mol Wt

137.138282.4679999999999

Pmi X

13.2213.6798139.73926.2122

Cas Id

112-80-1

Energy

-0.07-0.19-0.2414.4

Sc 3 C

Sc 3 P

1417

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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C(\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]C([H])([H])([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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]C1([H])=C([H])N(C([H])([H])[H])=C([H])C(C(=O)O)=C1[H]C[N+]1=CC=CC(=C1)C(=O)[O-]c1([H])[n+](C([H])([H])[H])c([H])c(C(=O)[O-])c([H])c1[H]

Zagreb

4676

37 Flag

Chi 3 C

0.408240.78867

Chi 3 P

2.919764.38502

Chi V 0

13.40965.57311

Chi V 1

2.865878.63822

Chi V 2

2.045555.72802

C Count

187

Kappa 1

208.1

Kappa 2

17.05263.40828

Kappa 3

19.05882.28571

Mol Log P

-1.12546.108500000000006

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

33.09487.402

Chi 3 Ch

Dipole X

-13.882113.594413.885514.3054

Dipole Y

-3.22798-4.06941-7.881467.87652

Dipole Z

-0.00028-0.00042-0.00058-0.00171

Iac Mean

1.124651.65787

In Ch Ikey

WWNNZCOKKKDOPX-UHFFFAOYSA-NZQPPMHVWECSIRJ-KTKRTIGZSA-NZQPPMHVWECSIRJ-MDZDMXLPSA-N

Is Chiral

Ob Score

33.12833.1283648139.77339.7731510960.06756160.0675612660.068

Suppress

Tcm Name

柴胡火麻仁灯笼草; 胡桃叶; 肉豆蔻豌豆;白鲜皮;胡卢巴;洋蓍草;紫茉莉叶;苜蓿;紫云英;使君子叶;羊角拗;冬瓜籽;桑叶;半夏;火麻仁;麻花;茄页;洋蓍草;茄子;茄叶;西红柿;使君子;南瓜;相思子豆

Chi V 3 C

0.064540.27407

Chi V 3 P

1.17543.65244

Es Sum D O

10.29910.324

Es Sum T N

E Adj Equ

175.25182.6746

E Adj Mag

122.211199.421

Hba Count

Hbd Count

Iac Total

28.183960.7315

Jurs Rasa

0.637950.819540.820590.82088

Jurs Rncg

0.223680.4741

Jurs Rncs

12.031512.079421.1321

Jurs Rpcg

0.367860.88513

Jurs Rpcs

0.563218.765118.97889

Jurs Rpsa

0.179110.17940.180450.36204

Jurs Sasa

287.354592.955598.456598.67

Jurs Tasa

183.318485.951491.264

Jurs Tpsa

104.035107.004107.191107.406

Num Atoms

1020

Num Bonds

1019

Num Rings

Shadow Xy

40.856194.37394.601595.6259

Shadow Xz

24.186468.227974.932474.9357

Shadow Yz

13.270813.280817.991223.4492

Shadow Nu

2.615246.915927.575257.57531

Tcm Name2

Bupleurum chinenseDENG LONG CAO; HU TAO YEWAN DOUBAI XIAN PI;HU LU BA;YANG SHI CAO;ZI MO LI YE;MU XUZI YUN YING;SHI JUN ZI YE;Strophanthus sp;DONG GUA ZI;SANG YE;BAN XIA;HUO MA REN;MA HUA;QIE YE;YANG SHI CAO;QIE ZI;FAN QIE;SHI JUN ZI;NAN GUA;XIANG SI ZI

V Adj Equ

181.17772.1928

V Adj Mag

199.42186.4386

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/oleic acid.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/9-octadecenoic acid.mol2/TCM_database/2003_3d_all/2678.mol2/TCM_database/2003_3d_all/8543.mol2/TCM_database/3.泻下药(13-13)/2.润下药(2-2)/火麻仁/Structures/trigonelline.mol2

Reference

66, 658, 5501, 5508

Chi V 3 Ch

Dipole Mag

14.190414.665115.963415.9639

Es Sum Aa N

03.875

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.4558.508

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.376.89389

Kappa 2 Am

16.42442.5772

Kappa 3 Am

1.6267618.4311

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

05.924

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

00.199

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

04.66

Es Sum Dss C

-0.665-0.955

Es Sum S Ch3

1.5342.258

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-18.1296-513.251-519.718-519.932

Jurs Dpsa 3

58.720658.783159.055871.6186

Jurs Fnsa 1

0.531540.932790.934210.93423

Jurs Fnsa 2

-0.71067-1.38347-1.38558-1.38561

Jurs Fnsa 3

-0.0922-0.09228-0.09351-0.2107

Jurs Fpsa 1

0.065760.065780.06720.46845

Jurs Fpsa 2

0.019180.01960.37028

Jurs Fpsa 3

0.005910.005920.006090.03854

Jurs Pnsa 1

152.742553.103559.087559.301

Jurs Pnsa 2

-204.213-820.33-829.205-829.523

Jurs Pnsa 3

-55.1769-55.2394-55.4417-60.543

Jurs Ppsa 1

134.61239.368839.8518

Jurs Ppsa 3

11.07563.543683.61413

Jurs Wnsa 1

327.965334.589334.83743.8908

Jurs Wnsa 2

-486.419-496.242-496.61-58.6813

Jurs Wnsa 3

-17.3973-32.8744-33.0209-33.0702

Jurs Wpsa 1

23.560523.568923.630338.6812

Jurs Wpsa 3

2.120732.121492.143013.18259

Num Pi Bonds

Tcm Name En

Cannabis sativaGarden Pea;Densefruit Pittany Root-bark;Common Fenugreek;Common Yarrow;Common Four-o’clock Leaf;Alfalfa;Chinese Milkvetch;Rangooncreeper Leaf;Chinese Waxgourd Seed;White Mulberry Leaf;Ternate Pinellia;Hemp Fimble Seed;Hemp Fimble Flower*;Hemp FimbIe;Garden Eggplant Leaf;Common Yarrow;Garden Eggplant;Tomato;Rangooncreeper;Cushaw;Coralhead PlantMyristica fragransPeruvian Groundcherry ; English Walnut LeafRadix Bupleuri

Level1 Name

1.解表药(28-28)14.收涩药(17-17)3.泻下药(13-13)

Level2 Name

2.发散风热药(12-12)2.歛肺涩肠(8-8)2.润下药(2-2)

Admet Psa 2 D

38.11639.949

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

016.579

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

-1.0636.86

Admet Ext Ppb

-5.566043.5875

Drug Likeness

0.2910.46

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

347

Num Ring Bonds

Organic Count

1020

Rad Of Gyration

1.720014.295684.335064.38059

Shadow Xyfrac

0.470530.681040.695370.69652

Shadow Xzfrac

0.80.85310.85529

Shadow Yzfrac

0.740740.784310.79797

Strain Energy

1.521.641.6615.34

Es Count Ss Ch2

014

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

137.048282.256

Molecular Sasa

310.823593.555

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

23.518225.761825.76238.89193

Shadow Ylength

5.267965.27216.746598.64136

Shadow Zlength

3.400043.400583.400753.40084

Level1 Name En

astringent medicinalexterior-releasing medicinalpurgative medicinal

Level2 Name En

laxative medicinallung-intestine astringent medicinalwind-heat dispersing

Admet Bbb Level

Isomeric Smiles

CCCCCCCC/C=C/CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC(=O)OC[N+]1=CC=CC(=C1)C(=O)[O-]

Molecular Savol

274.959505.167

Molecule Weight

137.137137.15212.37282.52

Num Atom Classes

1020

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.05655-5.69337

Admet Solubility

-4.9960.044

Canonical Smiles

CCCCCCCCC=CCCCCCCCC(=O)OC[N+]1=CC=CC(=C1)C(=O)[O-]

Herb Alias Names

Elaidic acid112-79-8trans-Oleic acidtrans-9-Octadecenoic acid(E)-octadec-9-enoic acid(E)-Oleic acid9-Octadecenoic acid, (E)-9-octadecenoic acid, (9E)-trans-Elaidic acid

Minimized Energy

-0.94-1.71-1.9

Molecular Weight

138.050212.180

Molecular Volume

105.98271.65273.71275.08

Molecular Weight

137.136137.14 g/mol282.461

Molecule Formula

C18H34O2C7H7NO2

Num Macro Chains

Molecular Formula

C13H24O2C7H8NO2+

Molecular Formula

C18H34O2C7H7NO2C7H8NO2

Molecular Formula

C18H34O2C7H7NO2

Num Rotatable Bonds

115

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

1020

Num Explicit Bonds

1019

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1652.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

115

Molecular Polar Sasa

78.992193.2177

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.497-7.511

Admet Ext Hepatotoxic

-2.21184-20.2521

Admet Unknown Alog P98

Molecular Surface Area

159.58350.71

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

37.2944.01

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.1330.299

Admet Ext Ppb Applicability#Md

10.122611.4486

Fda Maximum Daily Dose (Fdamdd)

0.0080.014

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.79114.636

Admet Ext Ppb Applicability#Mdpvalue

0.2695110.872909

Molecular Fractional Polar Surface Area

0.1060.275

Admet Ext Hepatotoxic Applicability#Md

13.64877.24294

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0000444.4e-055e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

00.988225

Quantitative Estimate Of Drug Likeness（Qed）

0.4360.563