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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8417
- Core Entity Id
- 12525
- Source Entity Count
- 1
- Preferred Name
- 8-methyl capricacid
- Name En
- Pubchem Id
- 13828369
- Smiles Canonical
- CC[C@H](C)CCCCCCC(=O)O
- Molecular Formula
- C11H22O2
- Molecular Weight
- 186.2950
- Inchikey
- WGKCPRZDCLXOIQ-JTQLQIEISA-N
- Inchi
- InChI=1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
- Isomeric Smiles
- CCC(C)CCCCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4577
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5890
- Polar Surface Area
- 37.2900
- Molecular Volume
- 184.1900
- Alogp
- 3.9070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-8-Methylcapric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-8-methylcapric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-8-methylcapric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-Methyl Capricacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Methyl capric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-Methyl capric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
西洋参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5601-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5601-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
8-methyl-decanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-methyldecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AI-UNDECANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI-UNDECANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
ANTEISOUNDECANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
ANTEISOUNDECANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAPRIC ACID, .ETA.-METHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
CAPRIC ACID, .ETA.-METHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20863578
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20863578
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanoic acid, 8-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanoic acid, 8-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EV00F6FM94
Role
alias
Source
HERB_v2
Preferred
No
Name
EV00F6FM94
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10427621
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10427621
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-EV00F6FM94
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-EV00F6FM94
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-8-Methylcapric Acid8-Methyl capric acid西洋参XI YANG SHENAmerican Ginseng5601-60-58-methyl-decanoic acid8-methyldecanoic acidAI-UNDECANOIC ACIDANTEISOUNDECANOIC ACIDCAPRIC ACID, .ETA.-METHYL-DTXSID20863578Decanoic acid, 8-methyl-EV00F6FM94SCHEMBL10427621UNII-EV00F6FM94
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013828HBIN013829
Npass
NPC220383
Tcmid
1420725517
Sym Map
SMIT16552SMIT19616
Pub Chem
1382836921813
Tcmbank
TCMBANKIN053839TCMBANKIN060667
Etcm Ingredient
8-Methyl capric acid
Itcmdb Generated
ITX-INGREDIENT-7A959C445DD0ITX-INGREDIENT-D4E130097E9EITX-INGREDIENT-E3021682223E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.98536
Jy
3.05184
Bic
0.83369
Cic
0.61538
Phi
8.00386
Sic
0.83369
Log D
2.458
Sc 0
13
Sc 1
12
Sc 2
13
Type
Other ingredients
Alog P
3.907
Chi 0
10.1044
Chi 1
6.1639
Chi 2
4.89883
In Ch I
InChI=1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)InChI=1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m0/s1
Mol Wt
186.295
Pmi X
31.4941
Energy
0.32
Sc 3 C
2
Sc 3 P
11
Smiles
C([H])([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]CCC(C)CCCCCCC(=O)O
Zagreb
50
Chi 3 C
0.69692
Chi 3 P
2.92532
Chi V 0
8.88255
Chi V 1
5.38223
Chi V 2
3.86004
Kappa 1
13
Kappa 2
8.59171
Kappa 3
9.91735
Mol Log P
3.457700000000002
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
54.026
Chi 3 Ch
0
Dipole X
3.08586
Dipole Y
-4.99866
Dipole Z
0.24149
Iac Mean
1.18181
In Ch Ikey
WGKCPRZDCLXOIQ-JTQLQIEISA-NWGKCPRZDCLXOIQ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
西洋参
Admet Bbb
0.451
Chi V 3 C
0.35322
Chi V 3 P
2.53448
Es Sum D O
10.186
Es Sum T N
0
E Adj Equ
98.1059
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
41.3637
Jurs Rasa
0.73868
Jurs Rncg
0.30772
Jurs Rncs
16.354
Jurs Rpcg
0.88513
Jurs Rpcs
8.76511
Jurs Rpsa
0.26131
Jurs Sasa
406.095
Jurs Tasa
299.976
Jurs Tpsa
106.12
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
59.7065
Shadow Xz
46.7497
Shadow Yz
21.7357
Shadow Nu
3.35606
Tcm Name2
XI YANG SHEN
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/5533.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.87941
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.396
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.63
Kappa 2 Am
8.23833
Kappa 3 Am
9.54477
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.665
Es Sum S Ch3
4.492
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-327.358
Jurs Dpsa 3
47.9744
Jurs Fnsa 1
0.90305
Jurs Fnsa 2
-0.97358
Jurs Fnsa 3
-0.10941
Jurs Fpsa 1
0.09694
Jurs Fpsa 2
0.02827
Jurs Fpsa 3
0.00872
Jurs Pnsa 1
366.727
Jurs Pnsa 2
-395.365
Jurs Pnsa 3
-44.4307
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
3.54368
Jurs Wnsa 1
148.926
Jurs Wnsa 2
-160.556
Jurs Wnsa 3
-18.0431
Jurs Wpsa 1
15.9875
Jurs Wpsa 3
1.43907
Num Pi Bonds
0
Tcm Name En
American Ginseng
Admet Psa 2 D
38.116
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.256
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.832
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.907
Admet Ext Ppb
1.21656
Drug Likeness
0.589
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
3.65465
Shadow Xyfrac
0.5942
Shadow Xzfrac
0.73587
Shadow Yzfrac
0.72597
Strain Energy
1.59
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
186.162
Molecular Sasa
416.864
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6017
Shadow Ylength
6.88144
Shadow Zlength
4.35083
Admet Bbb Level
1
Isomeric Smiles
CCC(C)CCCCCCC(=O)OCC[C@H](C)CCCCCCC(=O)O
Molecular Savol
355.408
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.18079
Admet Solubility
-2.985
Canonical Smiles
CCC(C)CCCCCCC(=O)O
Herb Alias Names
SCHEMBL10427621
Minimized Energy
-1.27
Molecular Weight
186.160
Molecular Volume
184.19
Molecular Weight
186.291
Num Macro Chains
0
Molecular Formula
C11H22O2
Molecular Formula
C11H22O2
Molecular Formula
C11H22O2
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.574
Admet Ext Hepatotoxic
-14.984
Admet Unknown Alog P98
0
Molecular Surface Area
234.67
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.189
Admet Ext Ppb Applicability#Md
7.3965
Fda Maximum Daily Dose (Fdamdd)
0.040
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.31535
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.158
Admet Ext Hepatotoxic Applicability#Md
6.76841
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.282358
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998455
Quantitative Estimate Of Drug Likeness（Qed）
0.589