IngredientID 18730

Mandenol

C20H34O2

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18730
Core Entity Id: 23997
Source Entity Count: 1
Preferred Name: Mandenol
Name En
Pubchem Id: 5282184
Smiles Canonical: C(OC([H])([H])C([H])([H])[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]
Molecular Formula: C20H34O2
Molecular Weight: 306.4900
Inchikey: FMMOOAYVCKXGMF-MURFETPASA-N
Inchi: InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-
Isomeric Smiles: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC
Cas Id: 1191-41-9
Ob Score: 41.9960
Mol Logp: 6.1390
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 14
Drug Likeness: 0.2000
Polar Surface Area: 26.0000
Molecular Volume: 248.0000
Alogp: 7.0000

Names

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

Name

Ethyl Linoleate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ethyl Linolenate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ethyl linoleate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ethyl linoleate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ethyl linolenate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ethyl linolenate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Linolenic Acid Ethyl Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Linolenic acid ethyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Linolenic acid ethyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Linolenic acid ethyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Mandenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Mandenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mandenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Mandenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

白前;川芎

Role

TCM_name

Source

TCMBank

Preferred

Name

Cynanchum stauntonii

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cynanchum stauntonii;CHUAN XIONG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(9Z,12Z,15Z)-Ethyl octadeca-9,12,15-trienoate

Role

alias

Source

itcmdb_public

Preferred

Name

(9Z,12Z,15Z)-Ethyl octadeca-9,12,15-trienoate

Role

alias

Source

HERB_v2

Preferred

Name

1191-41-9

Role

alias

Source

itcmdb_public

Preferred

Name

1191-41-9

Role

alias

Source

HERB_v2

Preferred

Name

544-35-4

Role

alias

Source

itcmdb_public

Preferred

Name

544-35-4

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

ETHYL LINOLEATE

Role

alias

Source

HERB_v2

Preferred

Name

ETHYL LINOLEATE

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl (Z,Z,Z)-9,12,15-octadecatrienoate

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl (Z,Z,Z)-9,12,15-octadecatrienoate

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl cis,cis-9,12-octadecadienoate

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl cis,cis-9,12-octadecadienoate

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl linolate

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl linolate

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl linoleate [JAN]

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl linoleate [JAN]

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl linoleate, pure

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl linoleate, pure

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl linolenate

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl linolenate

Role

alias

Source

HERB_v2

Preferred

Name

Linoleic acid ethyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Linoleic acid, ethyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Linolenic acid ethyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Linolenic acid, ethyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

ethyl (9Z,12Z)-octadeca-9,12-dienoate

Role

alias

Source

HERB_v2

Preferred

Name

ethyl (9Z,12Z)-octadeca-9,12-dienoate

Role

alias

Source

itcmdb_public

Preferred

Name

ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

Role

alias

Source

itcmdb_public

Preferred

Name

ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

Role

alias

Source

HERB_v2

Preferred

Name

ethyl alpha-linolenate

Role

alias

Source

itcmdb_public

Preferred

Name

ethyl alpha-linolenate

Role

alias

Source

HERB_v2

Preferred

Name

9.化痰止咳平喘药(34-34);8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal;blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.温化寒痰药(8-8);1.活血止痛药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

cold-phlegm resolving and warming medicinal;blood-activating analgesic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

Linoleic Acid Ethyl Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

linoleic acid ethyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Ethyl LinoleateEthyl LinolenateLinolenic Acid Ethyl Ester白前;川芎Cynanchum stauntoniiCynanchum stauntonii;CHUAN XIONG(9Z,12Z,15Z)-Ethyl octadeca-9,12,15-trienoate1191-41-9544-35-49,12,15-Octadecatrienoic acid, ethyl ester, (9Z,12Z,15Z)-9,12,15-Octadecatrienoic acid, ethyl ester, (Z,Z,Z)-Ethyl (Z,Z,Z)-9,12,15-octadecatrienoateEthyl cis,cis-9,12-octadecadienoateEthyl linolateEthyl linoleate [JAN]Ethyl linoleate, pureLinoleic acid ethyl esterLinoleic acid, ethyl esterLinolenic acid, ethyl esterethyl (9Z,12Z)-octadeca-9,12-dienoateethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoateethyl alpha-linolenate9.化痰止咳平喘药(34-34);8.活血化瘀药(33-33)cough-suppressing and panting-calming medicinal;blood-activating and stasis-resolving medicinal1.温化寒痰药(8-8);1.活血止痛药(7-7)cold-phlegm resolving and warming medicinal;blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

1191-41-9544-35-4

Herb

HBIN025870HBIN025942HBIN025944HBIN033340HBIN034389HBIN025943HBIN033333

Npass

NPC10316NPC200845NPC28779

Tcmid

159322354324079247513388634895415754221642410

Tcmsp

MOL001494MOL001495MOL007179MOL006963

Sym Map

SMIT01796SMIT02002SMIT02514SMIT02523SMIT02527SMIT02530SMIT03899SMIT03900SMIT08664SMIT08494SMIT25069

Tcm Id

2258344864487

Pub Chem

52821845367460637171679149

Tcmbank

TCMBANKIN050634TCMBANKIN060706TCMBANKIN060881

Etcm Ingredient

Ethyl linoleateMandenol

Itcmdb Generated

ITX-INGREDIENT-0F7F380C21C3ITX-INGREDIENT-30535F6EB589ITX-INGREDIENT-D879C4C9628DITX-INGREDIENT-F61E56531937

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-

Mol Wt

306.49308.506

Cas Id

1191-41-9

Smiles

C(OC([H])([H])C([H])([H])[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]CCC=CCC=CCC=CCCCCCCCC(=O)OCC

37 Flag

C Count

Mol Log P

6.1390000000000066.363000000000007

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

FMMOOAYVCKXGMF-MURFETPASA-NJYYFMIOPGOFNPK-AGRJPVHOSA-N

Ob Score

41.99641.9962004546.10096346.1009632746.101

Suppress

Tcm Name

白前;川芎

Tcm Name2

Cynanchum stauntonii

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/Ethyl linoleate.mol2

Num Hdonors

Tcm Name En

Cynanchum stauntonii;CHUAN XIONG

Level1 Name

9.化痰止咳平喘药(34-34);8.活血化瘀药(33-33)

Level2 Name

1.温化寒痰药(8-8);1.活血止痛药(7-7)

Num H Donors

Drug Likeness

0.20.219

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal;blood-activating and stasis-resolving medicinal

Level2 Name En

cold-phlegm resolving and warming medicinal;blood-activating analgesic medicinal

Isomeric Smiles

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

Molecule Weight

306.487|306.54306.54308.502308.56

Num H Acceptors

Canonical Smiles

CCC=CCC=CCC=CCCCCCCCC(=O)OCCCCCCCC=CCC=CCCCCCCCC(=O)OCC

Herb Alias Names

1191-41-9Linolenic acid ethyl ester(9Z,12Z,15Z)-Ethyl octadeca-9,12,15-trienoateLinolenic acid, ethyl esterethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoateEthyl (Z,Z,Z)-9,12,15-octadecatrienoate9,12,15-Octadecatrienoic acid, ethyl ester, (Z,Z,Z)-9,12,15-Octadecatrienoic acid, ethyl ester, (9Z,12Z,15Z)-ethyl alpha-linolenate

Molecular Weight

306.260308.270

Molecular Volume

248

Molecular Weight

306.48308

Molecule Formula

C19H32O2|C20H34O2C19H34O2|C20H36O2

Molecular Formula

C20H34O2C20H36O2

Molecular Formula

C20H34O2C20H36O2

Molecular Formula

C20H34O2C20H36O2

Num Rotatable Bonds

1415

Link Ingredient Id

1796.02002.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.0150.017

Quantitative Estimate Of Drug Likeness（Qed）

0.2000.219