IngredientID 24335

Eic

C18H32O2

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

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

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24335
Core Entity Id: 30237
Source Entity Count: 1
Preferred Name: Eic
Name En
Pubchem Id: 10095180
Smiles Canonical: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
Molecular Formula: C18H32O2
Molecular Weight: 280.4520
Inchikey: FLYBGKXSHCVONZ-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: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)[O-])O
Cas Id: 60-33-3
Ob Score: 3.3327
Mol Logp: -0.2445
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 14
Drug Likeness: 0.2790
Polar Surface Area: 186.3600
Molecular Volume: 266.5100
Alogp: -0.0580

Names

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

Name

10Z,13Z-Nonadecadienoic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3,5-Dihydroxy-2-(4-Hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Kaempferol-7-O-Β-D-Glucopyranoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Leinoleic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Linoleic

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Linoleic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

10Z,13Z-Nonadecadienoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

10Z,13Z-nonadecadienoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

10Z,13Z-nonadecadienoic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

10z,13z-nonadecadienoic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

10z,13z-nonadecadienoic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,5-Dihydroxy-2-(4-Hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eic

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Eic

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Eic

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempferol 7-O-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Kaempferol-7-O-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kaempferol-7-O-Β-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kaempferol-7-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempferol-7-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferol-7-o-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempferol-7-o-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Leinoleic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Leinoleic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Leinoleic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Linoleic

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Linoleic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Linoleic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Linoleic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Linolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

kaempferol 7-O-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

kaempferol 7-O-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

kaempferol-7-O-β-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

kaempferol-7-o-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

linoleic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

香橼;柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

鱼腥草;川芎;白茅根;海金沙;白扁豆;威灵仙;浮萍

Role

TCM_name

Source

TCMBank

Preferred

Name

Citrus medica L;Bupleurum chinense

Role

TCM_name2

Source

TCMBank

Preferred

Name

Clematis chinensis

Role

TCM_name2

Source

TCMBank

Preferred

Name

Houttuynia cordata;CHUAN XIONG;BAI MAO GEN;Lygodium japonicum;Dolichos lablab;Chinese Clematis Root;Spirodela polyrrhiza

Role

TCM_name_en

Source

TCMBank

Preferred

Name

XIANG YUAN;Radix Bupleuri

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(10Z,13Z)-nonadeca-10,13-dienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(10Z,13Z)-nonadeca-10,13-dienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(10Z,13Z)-nonadeca-10,13-dienoic acid

Role

alias

Source

TCMBank

Preferred

Name

(9E,12E)-octadeca-9,12-dienoate

Role

alias

Source

TCMBank

Preferred

Name

(9E,12E)-octadeca-9,12-dienoate

Role

alias

Source

SymMap_v2

Preferred

Name

(9Z,12Z)-octadeca-9,12-dienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(9Z,12Z)-octadeca-9,12-dienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

10(Z),13(Z)-Nonadecadienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

10(Z),13(Z)-Nonadecadienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

16290-07-6

Role

alias

Source

itcmdb_public

Preferred

Name

16290-07-6

Role

alias

Source

HERB_v2

Preferred

Name

29204-20-4

Role

alias

Source

HERB_v2

Preferred

Name

29204-20-4

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

60-33-3

Role

alias

Source

HERB_v2

Preferred

Name

60-33-3

Role

alias

Source

itcmdb_public

Preferred

Name

9,12-Linoleic acid

Role

alias

Source

HERB_v2

Preferred

Name

9,12-Linoleic acid

Role

alias

Source

itcmdb_public

Preferred

Name

9,12-octadecadienoate

Role

alias

Source

TCMBank

Preferred

Name

9,12-octadecadienoate

Role

alias

Source

SymMap_v2

Preferred

Name

A-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

AC1NYW3V

Role

alias

Source

SymMap_v2

Preferred

Name

AC1NYW3V

Role

alias

Source

TCMBank

Preferred

Name

BDBM22336

Role

alias

Source

SymMap_v2

Preferred

Name

BDBM22336

Role

alias

Source

TCMBank

Preferred

Name

BDBM50357386

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50357386

Role

alias

Source

HERB_v2

Preferred

Name

C19:2n-6,9

Role

alias

Source

itcmdb_public

Preferred

Name

C19:2n-6,9

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1917277

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1917277

Role

alias

Source

itcmdb_public

Preferred

Name

DELTA 10 CIS-13 NONADECADIENOIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

DELTA 10 CIS-13 NONADECADIENOIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

Emersol 315

Role

alias

Source

itcmdb_public

Preferred

Name

Emersol 315

Role

alias

Source

HERB_v2

Preferred

Name

KAEMPFEROL-7-GLUCOPYRANOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

KAEMPFEROL-7-GLUCOPYRANOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 7-o-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-7-O-

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol-7-O-|A-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-7-o-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol-7-o-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-7-o-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

LMFA01030129

Role

alias

Source

TCMBank

Preferred

Name

Linoleate

Role

alias

Source

HERB_v2

Preferred

Name

Linoleate

Role

alias

Source

itcmdb_public

Preferred

Name

Linolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Linolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

RZF1QN1Z8R

Role

alias

Source

HERB_v2

Preferred

Name

RZF1QN1Z8R

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL6112703

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL6112703

Role

alias

Source

itcmdb_public

Preferred

Name

Telfairic acid

Role

alias

Source

HERB_v2

Preferred

Name

Telfairic acid

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-RZF1QN1Z8R

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-RZF1QN1Z8R

Role

alias

Source

HERB_v2

Preferred

Name

[Z,Z]9,12-Octadecadienoic acid

Role

alias

Source

TCMBank

Preferred

Name

cis,cis-9,12-Octadecadienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

cis,cis-9,12-Octadecadienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

cis,cis-Linoleic acid

Role

alias

Source

itcmdb_public

Preferred

Name

cis,cis-Linoleic acid

Role

alias

Source

HERB_v2

Preferred

Name

cis-10, cis-13-nonadecadienoic acid

Role

alias

Source

TCMBank

Preferred

Name

cis-10, cis-13-nonadecadienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

cis-10, cis-13-nonadecadienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

kaempferol 7-O-beta-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

kaempferol 7-O-beta-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

kaempferol 7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

kaempferol 7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

kaempferol 7-O-β-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

kaempferol-7-o-glucoside

Role

alias

Source

TCMBank

Preferred

Name

linoleic acid

Role

alias

Source

HERB_v2

Preferred

Name

linoleic acid

Role

alias

Source

itcmdb_public

Preferred

Name

linoleicacid

Role

alias

Source

TCMBank

Preferred

Name

sodium (9E,12E)-octadeca-9,12-dienoate

Role

alias

Source

SymMap_v2

Preferred

Name

sodium (9E,12E)-octadeca-9,12-dienoate

Role

alias

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

5.理气药(22-22);1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

qi-regulating medicinal;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

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

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

10Z,13Z-Nonadecadienoic Acid3,5-Dihydroxy-2-(4-Hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-OneKaempferol-7-O-Β-D-GlucopyranosideLeinoleic AcidLinoleicLinoleic AcidKaempferol 7-O-D-glucopyranosideKaempferol-7-O-GlucosideKaempferol-7-o-beta-d-glucopyranosideLinolic acidkaempferol 7-O-beta-D-glucopyranoside香橼;柴胡鱼腥草;川芎;白茅根;海金沙;白扁豆;威灵仙;浮萍Citrus medica L;Bupleurum chinenseClematis chinensisHouttuynia cordata;CHUAN XIONG;BAI MAO GEN;Lygodium japonicum;Dolichos lablab;Chinese Clematis Root;Spirodela polyrrhizaXIANG YUAN;Radix Bupleuri(10Z,13Z)-nonadeca-10,13-dienoic acid(9E,12E)-octadeca-9,12-dienoate(9Z,12Z)-octadeca-9,12-dienoic acid10(Z),13(Z)-Nonadecadienoic acid16290-07-629204-20-43,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone60-33-39,12-Linoleic acid9,12-octadecadienoateA-D-glucopyranosideAC1NYW3VBDBM22336BDBM50357386C19:2n-6,9CHEMBL1917277DELTA 10 CIS-13 NONADECADIENOIC ACIDEmersol 315KAEMPFEROL-7-GLUCOPYRANOSIDEKaempferol-7-O-Kaempferol-7-O-|A-D-glucopyranosideKaempferol-7-o-D-glucopyranosideLMFA01030129LinoleateRZF1QN1Z8RSCHEMBL6112703Telfairic acidUNII-RZF1QN1Z8R[Z,Z]9,12-Octadecadienoic acidcis,cis-9,12-Octadecadienoic acidcis,cis-Linoleic acidcis-10, cis-13-nonadecadienoic acidkaempferol 7-O-beta-glucosidekaempferol 7-O-glucosidekaempferol 7-O-β-D-glucopyranosidelinoleicacidsodium (9E,12E)-octadeca-9,12-dienoate2.清热药(64-64)5.理气药(22-22);1.解表药(28-28)heat-clearing medicinalqi-regulating medicinal;exterior-releasing medicinal2.发散风热药(12-12)3.清热解毒药(30-30)heat-clearing and detoxicating medicinalwind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

2197-37-760-33-3

Hit

C0189

Herb

HBIN000208HBIN007610HBIN014000HBIN014001HBIN015583HBIN020842HBIN024930HBIN031956HBIN031958HBIN032855HBIN033331HBIN033348HBIN049088

Npass

NPC203500NPC223695NPC268221NPC323593NPC85813

Tcmid

1205912885241363144831739330153316933170331713833939320395073967340906409074090840909

Tcmsp

MOL000131MOL000749MOL002035MOL007498

Sym Map

SMIT02021SMIT02797SMIT03280SMIT04351SMIT08918SMIT16152SMIT16312SMIT19310SMIT24906SMIT25028

Tcm Id

1079910800108011080210803108041080510806108071080810809108101081110812108131081410815131111381613817138181381913820138211382214285142861428714288142891429014579149431494414945158461584715848160251607216101161191612016827168281682916830168311683216833168341683516836168371683816839168401684116842168431684418326203012294429416903

Pub Chem

1009518010275538528045052828045480982586780774414058

Tcmbank

TCMBANKIN000145TCMBANKIN006855TCMBANKIN017221TCMBANKIN033496TCMBANKIN042468TCMBANKIN050579TCMBANKIN057679TCMBANKIN058217TCMBANKIN060879

Drug Bank

DB14104

Etcm Ingredient

10Z,13Z-nonadecadienoic acidKaempferol 7-O-D-glucopyranosidekaempferol 7-O-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-0199A372932EITX-INGREDIENT-05310B4E3767ITX-INGREDIENT-1CFEE5F03E0BITX-INGREDIENT-25302FFE410CITX-INGREDIENT-5D8AF4036809ITX-INGREDIENT-63109A86A864ITX-INGREDIENT-64A6F9242011ITX-INGREDIENT-828DDA6512C4ITX-INGREDIENT-B40834F18485

Attributes

Merged source attributes and domain-specific metadata.

2.839354.17922

1.566283.14355

1.669953.18361

Bic

0.63670.77018

Cic

0.820771.48257

Phi

15.44596.20161

Sic

0.656960.83584

Log D

-1.2034.967

Sc 0

2032

Sc 1

1935

Sc 2

1952

Type

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

Alog P

-0.0586.416

Chi 0

14.891123.154

Chi 1

15.20569.77005

Chi 2

14.2677.13226

In Ch I

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-InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,20,21)/b7-6-,10-9-InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/p-1InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1

Mol Wt

280.4519999999999294.4789999999999447.3720000000001448.3800000000001

Pmi X

219.512234.527279.78

Cas Id

60-33-3

Energy

-0.27-0.2966.15

Sc 3 C

114

Sc 3 P

1772

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])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([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])C([H])([H])C([H])([H])C(=O)O[H]C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)OCCCCCC=CCC=CCCCCCCCC(=O)OCCCCCC=CCC=CCCCCCCCC(=O)[O-]CCCCCC=CCC=CCCCCCCCCC(=O)Oc1(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c(OC(c(c([H])c([H])c(O[H])c3[H])c3[H])=C(O[H])C4=O)c4c(O[H])c1[H]

Zagreb

17476

37 Flag

Chi 3 C

0.408242.60461

Chi 3 P

12.80714.38502

Chi V 0

13.150116.3214

Chi V 1

8.288059.50289

Chi V 2

5.374477.28645

C Count

1821

Kappa 1

2025.1037

Kappa 2

10.31817.0526

Kappa 3

19.05885.03472

Mol Log P

-0.2445-0.87649999999999985.8845000000000056.274600000000006

N Count

O Count

112

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

106.16588.518

Chi 3 Ch

Dipole X

-1.22026-12.95824.48313

Dipole Y

-12.3751-2.306731.38126

Dipole Z

-0.00041-0.000573.18155

Iac Mean

1.141611.53253

In Ch Ikey

FLYBGKXSHCVONZ-HZJYTTRNSA-NOYHQOLUKZRVURQ-HZJYTTRNSA-NYPWHZCPMOQGCDQ-HMGRVEAOSA-NYPWHZCPMOQGCDQ-UHFFFAOYSA-M

Is Chiral

Ob Score

3.3327059743.3327063.33340.982646540.98264740.98341.90441.90443641.90443602

Suppress

Tcm Name

垂盆草香橼;柴胡鱼腥草;川芎;白茅根;海金沙;白扁豆;威灵仙;浮萍

Admet Bbb

1.226

Chi V 3 C

0.064540.97982

Chi V 3 P

3.341275.15428

Es Sum D O

10.31812.61

Es Sum T N

E Adj Equ

175.251513.528

E Adj Mag

199.421696.846

Hba Count

Hbd Count

Iac Total

59.364279.6919

Jurs Rasa

0.448560.81850.81854

Jurs Rncg

0.097450.21985

Jurs Rncs

11.73123.48763

Jurs Rpcg

0.133740.88513

Jurs Rpcs

0.904478.765118.97889

Jurs Rpsa

0.181450.181490.55143

Jurs Sasa

587.186587.213613.827

Jurs Tasa

275.34480.637

Jurs Tpsa

106.548106.576338.487

Num Atoms

2032

Num Bonds

1935

Num Rings

Shadow Xy

117.48894.871394.9059

Shadow Xz

51.797351.797961.0724

Shadow Yz

29.880433.850633.8897

Shadow Nu

4.339115.31676

Tcm Name2

Citrus medica L;Bupleurum chinenseClematis chinensis

V Adj Equ

181.177368.406

V Adj Mag

199.421429.05

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/linoleic acid.mol2/TCM_database/2007_3d_all/12062.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/垂盆草/structure/3D/kaempferol 7-O-beta-D-glucopyranoside.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/linoleic acid.mol2

Reference

660, 3015, 4247, 4500

Chi V 3 Ch

Dipole Mag

13.161913.16213.67685

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

69.2098.502

Es Sum Ss O

016.343

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.1122.6371

Kappa 2 Am

16.16528.76666

Kappa 3 Am

18.17214.13205

Num Hdonors

167

Num Chains

102

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

07.686

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.9880

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

09.078

Es Sum Dss C

-0.671-1.876

Es Sum S Ch3

02.234

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-283.902-507.509-508.448

Jurs Dpsa 3

138.4559.936559.9637

Jurs Fnsa 1

0.731250.932130.93295

Jurs Fnsa 2

-1.40659-1.40782-2.95297

Jurs Fnsa 3

-0.09597-0.09604-0.20185

Jurs Fpsa 1

0.067040.067860.26874

Jurs Fpsa 2

0.019550.019790.4485

Jurs Fpsa 3

0.006030.006150.0237

Jurs Pnsa 1

448.865547.361547.817

Jurs Pnsa 2

-1812.61-825.962-826.65

Jurs Pnsa 3

-123.899-56.3496-56.3929

Jurs Ppsa 1

164.96239.368839.8518

Jurs Ppsa 3

14.55193.543683.61413

Jurs Wnsa 1

275.525321.417321.67

Jurs Wnsa 2

-1112.63-485.016-485.397

Jurs Wnsa 3

-33.0892-33.1131-76.0523

Jurs Wpsa 1

101.25823.116823.4015

Jurs Wpsa 3

2.08082.122268.93237

Num Pi Bonds

Tcm Name En

Houttuynia cordata;CHUAN XIONG;BAI MAO GEN;Lygodium japonicum;Dolichos lablab;Chinese Clematis Root;Spirodela polyrrhizaSedum sarmentosumXIANG YUAN;Radix Bupleuri

Level1 Name

2.清热药(64-64)4.利水渗湿药(27-27)5.理气药(22-22);1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)3.利水退黄药(5-5)3.清热解毒药(30-30)

Admet Psa 2 D

189.79938.116

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

-0.65513.203

Es Sum Ss Nh2

Es Sum Sss Ch

-7.6670

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

112

Num H Donors

Admet Alog P98

-0.0576.416

Admet Ext Ppb

-18.33293.23674

Drug Likeness

0.2790.2850.2910.318

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

111

Num Fragments

Num Hydrogens

2032

Num Ring Bonds

023

Organic Count

2032

Rad Of Gyration

3.985413.991574.53497

Shadow Xyfrac

0.433970.434150.64432

Shadow Xzfrac

0.710890.84249

Shadow Yzfrac

0.711050.823310.82422

Strain Energy

1.621.6443.32

Es Count Ss Ch2

112

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

280.24448.101

Molecular Sasa

587.094605.043

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

18.079818.0819.3073

Shadow Ylength

12.090712.09139.4442

Shadow Zlength

3.400533.400554.44958

Level1 Name En

dampness-resolving medicinalheat-clearing medicinalqi-regulating medicinal;exterior-releasing medicinal

Level2 Name En

heat-clearing and detoxicating medicinalwater-draining and anti-icteric medicinalwind-heat dispersing

Admet Bbb Level

Isomeric Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)[O-])OC1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)OCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCC/C=C\C/C=C\CCCCCCCCC(=O)O

Molecular Savol

502.881536.023

Molecule Weight

280.449280.5294.53448.41

Num Atom Classes

2030

Num Bridge Bonds

Num H Acceptors

112

Num Repeat Units

Admet Ext Cyp2 D6

-1.30786-5.58544

Admet Solubility

-3.066-4.703

Canonical Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)[O-])OCCCCCC=CCC=CCCCCCCCC(=O)OCCCCCC=CCC=CCCCCCCCCC(=O)O

Herb Alias Names

29204-20-4(10Z,13Z)-nonadeca-10,13-dienoic acidDELTA 10 CIS-13 NONADECADIENOIC ACIDcis-10, cis-13-nonadecadienoic acidCHEMBL1917277C19:2n-6,9SCHEMBL611270310(Z),13(Z)-Nonadecadienoic acidBDBM50357386

Minimized Energy

-1.9122.83

Molecular Weight

294.260448.100

Molecular Volume

266.51266.85327.56

Molecular Weight

279.4 g/mol280.4 g/mol280.445294.5 g/mol448.377448.4 g/mol

Molecule Formula

C18H32O2|C18H34O2C21H20O11

Num Macro Chains

Molecular Formula

C19H34O2C21H20O11

Molecular Formula

C18H31O2-C18H32O2C19H34O2C21H20O11

Molecular Formula

C18H32O2C19H34O2C21H19O11-C21H20O11

Num Rotatable Bonds

14154

Num Aromatic Bonds

012

Num Aromatic Rings

Num Explicit Atoms

2032

Num Explicit Bonds

1935

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

144

Molecular Polar Sasa

310.09478.9921

Num Bridge Head Atoms

Num Chain Assemblies

110

Num Meso Stereo Atoms

Molecular Solubility

-2.01-7.292

Admet Ext Hepatotoxic

-2.25622-29.1602

Admet Unknown Alog P98

Molecular Surface Area

346.72401.92

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

112

Molecular Polar Surface Area

186.3637.29

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.1340.512

Admet Ext Ppb Applicability#Md

13.14489.77019

Fda Maximum Daily Dose (Fdamdd)

0.0030.0040.017

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.035414.6345

Admet Ext Ppb Applicability#Mdpvalue

0.0033780.948059

Molecular Fractional Polar Surface Area

0.1070.463

Admet Ext Hepatotoxic Applicability#Md

11.1957.11461

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000285e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0032730.99285

Quantitative Estimate Of Drug Likeness（Qed）

0.2790.285