Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26284
- Core Entity Id
- 32406
- Source Entity Count
- 1
- Preferred Name
- Methyl icosanoate
- Name En
- Pubchem Id
- 14259
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCC(=O)OC
- Molecular Formula
- C21H42O2
- Molecular Weight
- 326.5650
- Inchikey
- QGBRLVONZXHAKJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCC(=O)OC
- Cas Id
- 1120-28-1
- Ob Score
- 15.7936
- Mol Logp
- 7.2011
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 18
- Drug Likeness
- 0.1960
- Polar Surface Area
- 26.0000
- Molecular Volume
- 264.0000
- Alogp
- 8.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Icosanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl icosanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl icosanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl icosanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
0ZH75194U0
Role
alias
Source
itcmdb_public
Preferred
No
Name
0ZH75194U0
Role
alias
Source
HERB_v2
Preferred
No
Name
1120-28-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1120-28-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arachidic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Arachidic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eicosanoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Eicosanoic acid-methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL EICOSANOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL EICOSANOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009014
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009014
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl arachidate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl arachidate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl arachisate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl arachisate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl Eicosanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl eicosanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蜘蛛香;羌活;辽东楤木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI ZHU XIANG;LIAO DONG CONG MU;QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Jatamans Valeriana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
methyl arachidate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白扁豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dolichos lablab
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
0ZH75194U01120-28-1Arachidic acid methyl esterEicosanoic acid, methyl esterEicosanoic acid-methyl esterMETHYL EICOSANOATEMFCD00009014Methyl arachidateMethyl arachisate蜘蛛香;羌活;辽东楤木ZHI ZHU XIANG;LIAO DONG CONG MU;QIANG HUOJatamans Valeriana白扁豆Dolichos lablab13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1120-28-1
Herb
HBIN035273
Npass
NPC13483
Tcmid
14328275933407940009
Tcmsp
MOL003920
Sym Map
SMIT05921SMIT16600
Pub Chem
14259
Tcmbank
TCMBANKIN061106TCMBANKIN054845TCMBANKIN023156
Etcm Ingredient
methyl arachidate
Itcmdb Generated
ITX-INGREDIENT-DDA12BE3F96BITX-INGREDIENT-3F115D2FDF52ITX-INGREDIENT-A121E3FA3385
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3
Mol Wt
326.565
Cas Id
1120-28-1
Smiles
CCCCCCCCCCCCCCCCCCCC(=O)OC
37 Flag
37
C Count
21
Mol Log P
7.201100000000008
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QGBRLVONZXHAKJ-UHFFFAOYSA-N
Ob Score
15.7935587415.79355915.794
Suppress
0
Tcm Name
蜘蛛香;羌活;辽东楤木
Tcm Name2
ZHI ZHU XIANG;LIAO DONG CONG MU;QIANG HUO
Mol2 Path
/TCM_database/2003_3d_all/5619.mol2
Reference
1450, 1354, 1451, 1452,1450135414511450
Num Hdonors
0
Tcm Name En
Jatamans Valeriana
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
0
Drug Likeness
0.196
Num Hacceptors
2
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCC(=O)OC
Molecule Weight
326.63
Num H Acceptors
2
Canonical Smiles
CCCCCCCCCCCCCCCCCCCC(=O)OC
Herb Alias Names
Methyl arachidate1120-28-1Arachidic acid methyl esterEicosanoic acid, methyl esterMETHYL EICOSANOATEMethyl arachisateMFCD00009014Eicosanoic acid-methyl ester0ZH75194U0
Molecular Weight
326.320
Molecular Volume
264
Molecular Weight
326.56
Molecular Formula
C21H42O2
Molecular Formula
C21H42O2
Molecular Formula
C21H42O2
Num Rotatable Bonds
18
Num Rotatable Bonds
19
Molecular Polar Surface Area
26
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.196