IngredientID 17946

11-eicosenoate

C20H38O2

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Herb: 12Ingredient: 1Target: 10Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17946
Core Entity Id: 23122
Source Entity Count: 1
Preferred Name: 11-eicosenoate
Name En
Pubchem Id: 5282768
Smiles Canonical: CCCCCCCCC=CCCCCCCCCCC(=O)O
Molecular Formula: C20H38O2
Molecular Weight: 310.5220
Inchikey: BITHHVVYSMSWAG-KTKRTIGZSA-N
Inchi: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/b19-18+
Isomeric Smiles: CCCCCCCC/C=C/CCCCCCCCCC(=O)O
Cas Id: 26764-41-0
Ob Score: 28.6418
Mol Logp: 6.8887
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 17
Drug Likeness: 0.2340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

11-eicosenoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

11-eicosenoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

11-eicosenoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eicosenoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Eicosenoic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eicosenoic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Eicosenoic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Eicosenoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gondoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Trans-Gondoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Trans-gondoic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Trans-gondoic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

gondoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

gondoic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(11E)-11-Eicosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(11E)-11-Eicosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(11Z)-icos-11-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(11Z)-icos-11-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2E)-2-eicosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2E)-2-eicosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2E)-2-icosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2E)-2-icosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2E)-Eicosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2E)-Eicosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-2-eicosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-2-eicosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(E)-2-icosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-2-icosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(E)-icos-11-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-icos-11-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(E)-icos-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(E)-icos-2-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

(E)-icos-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-icos-11-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-icos-11-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

11-Eicosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

11-Eicosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

11-Eicosenoic acid, (11E)-

Role

alias

Source

HERB_v2

Preferred

Name

11-Eicosenoic acid, (11E)-

Role

alias

Source

itcmdb_public

Preferred

Name

11-Icosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

11-Icosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

11E-eicosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

11E-eicosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

11Tr-eicosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

11Tr-eicosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

11Z-eicosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

11Z-eicosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

2127095-72-9

Role

alias

Source

HERB_v2

Preferred

Name

2127095-72-9

Role

alias

Source

itcmdb_public

Preferred

Name

2462-94-4

Role

alias

Source

HERB_v2

Preferred

Name

2462-94-4

Role

alias

Source

itcmdb_public

Preferred

Name

26764-41-0

Role

alias

Source

TCMBank

Preferred

Name

26764-41-0

Role

alias

Source

itcmdb_public

Preferred

Name

26764-41-0

Role

alias

Source

HERB_v2

Preferred

Name

5561-99-9

Role

alias

Source

itcmdb_public

Preferred

Name

5561-99-9

Role

alias

Source

HERB_v2

Preferred

Name

62322-84-3

Role

alias

Source

itcmdb_public

Preferred

Name

62322-84-3

Role

alias

Source

HERB_v2

Preferred

Name

Eicosenoic acid, (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

Eicosenoic acid, (E)-

Role

alias

Source

HERB_v2

Preferred

Name

cis-11-eicosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

cis-11-eicosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

cis-11-icosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

cis-11-icosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

cis-gondoic acid

Role

alias

Source

HERB_v2

Preferred

Name

cis-gondoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

eicosenoic acid

Role

alias

Source

TCMBank

Preferred

Name

gondoic acid

Role

alias

Source

HERB_v2

Preferred

Name

gondoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

icos-11-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

icos-11-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

trans-11-eicosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

trans-11-eicosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

trans-2-icosenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

trans-2-icosenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

11-Eicosenoicacid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

羌活

Role

TCM_name

Source

TCMBank

Preferred

Name

QIANG HUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Incised Notopterygium

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Eicosenoic AcidGondoic AcidTrans-Gondoic Acid(11E)-11-Eicosenoic acid(11Z)-icos-11-enoic acid(2E)-2-eicosenoic acid(2E)-2-icosenoic acid(2E)-Eicosenoic acid(E)-2-eicosenoic acid(E)-2-icosenoic acid(E)-icos-11-enoic acid(E)-icos-2-enoic acid(Z)-icos-11-enoic acid11-Eicosenoic acid11-Eicosenoic acid, (11E)-11-Icosenoic acid11E-eicosenoic acid11Tr-eicosenoic acid11Z-eicosenoic acid2127095-72-92462-94-426764-41-05561-99-962322-84-3Eicosenoic acid, (E)-cis-11-eicosenoic acidcis-11-icosenoic acidcis-gondoic acidicos-11-enoic acidtrans-11-eicosenoic acidtrans-2-icosenoic acid11-Eicosenoicacid羌活QIANG HUOIncised Notopterygium

Cross References

Trusted external identifiers retained for this final record.

Cas

2462-94-426764-41-05561-99-9

Herb

HBIN000417HBIN000418HBIN024948HBIN028309HBIN046763

Npass

NPC288651NPC300956NPC77272

Tcmid

30940332206724

Tcmsp

MOL001297MOL005030MOL009285

Sym Map

SMIT03742SMIT06851SMIT10440SMIT15227SMIT19182

Tcm Id

224854667

Pub Chem

528276852827696438157

Tcmbank

TCMBANKIN000938TCMBANKIN033342TCMBANKIN060966TCMBANKIN055840

Drug Bank

DB14073

Etcm Ingredient

Eicosenoic acidgondoic acid11-Eicosenoic acid

Itcmdb Generated

ITX-INGREDIENT-094EEDFE5A95ITX-INGREDIENT-AFDD08CA2D34ITX-INGREDIENT-0E6F95FD62F0ITX-INGREDIENT-1109FDFAC113

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredientsOther ingredients,Metabolic ingredients

In Ch I

InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/b19-18+InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-

Mol Wt

310.5219999999999310.522

Smiles

CCCCCCCCC=CCCCCCCCCCC(=O)O

Mol Log P

6.888700000000007

Version

v1,v2

In Ch Ikey

BITHHVVYSMSWAG-KTKRTIGZSA-NBITHHVVYSMSWAG-MDZDMXLPSA-NFIKTURVKRGQNQD-VHEBQXMUSA-N

Ob Score

28.641779728.6417828.64230.7029425530.70294330.703

Suppress

Tcm Name

羌活

Tcm Name2

QIANG HUO

Mol2 Path

/TCM_database/2003_3d_all/2674.mol2

Reference

Num Hdonors

Tcm Name En

Incised Notopterygium

Drug Likeness

0.234

Num Hacceptors

Isomeric Smiles

CCCCCCCC/C=C/CCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC/C=C/C(=O)O

Molecule Weight

310.58

Canonical Smiles

CCCCCCCCC=CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC=CC(=O)O

Herb Alias Names

cis-11-eicosenoic acidgondoic acid5561-99-9(Z)-icos-11-enoic acid11-Eicosenoic acidcis-gondoic acid11Z-eicosenoic acid11-Icosenoic acidcis-11-icosenoic acid(11Z)-icos-11-enoic acid

Molecular Weight

310.290

Molecular Weight

310.5 g/mol310.58

Molecule Formula

C20H38O2

Molecular Formula

C20H38O2

Molecular Formula

C20H38O2

Molecular Formula

C20H38O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0130.019

Quantitative Estimate Of Drug Likeness（Qed）

0.234