Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 4Herb: 12Ingredient: 1Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18043
- Core Entity Id
- 23231
- Source Entity Count
- 1
- Preferred Name
- Enanthate
- Name En
- Pubchem Id
- 8094
- Smiles Canonical
- CCCCCCC(=O)O
- Molecular Formula
- C7H13O2-
- Molecular Weight
- 129.1790
- Inchikey
- MNWFXJYAOYHMED-UHFFFAOYSA-M
- Inchi
- InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
- Isomeric Smiles
- CCCCCCC(=O)O
- Cas Id
- Ob Score
- 13.3840
- Mol Logp
- 0.7067
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5130
- Polar Surface Area
- 37.2900
- Molecular Volume
- 121.7600
- Alogp
- 2.2870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Enanthate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Heptanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Enanthate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enanthate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Enanthate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Enanthic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Enanthic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Enanthic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Enanthic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Enanthic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enanthylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Enanthylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heptanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heptanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Heptanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heptanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heptanoic acid;heptylic acid;enanthylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三七;柴胡(北柴胡);党参;西洋参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI;CHAI HU;DANG SHEN;XI YANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sanchi;Chinese Thorowax;Pilose Asiabell;bAmerican Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
111-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
111-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
7563-37-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7563-37-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Enanthic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Enanthic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enanthylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enanthylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
HEPTANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEPTANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptanoic acid, ion(1-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptanoic acid, ion(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oenanthic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Oenanthic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
enanthylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
enanthylate
Role
alias
Source
HERB_v2
Preferred
No
Name
heptoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
heptoate
Role
alias
Source
HERB_v2
Preferred
No
Name
heptylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
heptylate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Heptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Heptylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-heptanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-heptanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
oenanthate
Role
alias
Source
HERB_v2
Preferred
No
Name
oenanthate
Role
alias
Source
itcmdb_public
Preferred
No
Name
oenanthylate
Role
alias
Source
HERB_v2
Preferred
No
Name
oenanthylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Heptanoic AcidEnanthic AcidEnanthylic acidheptanoic acid;heptylic acid;enanthylic acid三七;柴胡(北柴胡);党参;西洋参川芎SAN QI;CHAI HU;DANG SHEN;XI YANG SHENCHUAN XIONGSanchi;Chinese Thorowax;Pilose Asiabell;bAmerican Ginseng111-14-87563-37-3HeptanoateHeptanoic acid, ion(1-)Heptoic acidHeptylic acidOenanthic acidenanthylateheptoateheptylaten-Heptanoic acidn-Heptoic acidn-Heptylic acidn-heptanoateoenanthateoenanthylate8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
111-14-8
Herb
HBIN025070HBIN025071HBIN025072HBIN029101HBIN029115
Npass
NPC155263NPC291149NPC305846NPC307041
Tcmid
231912405232523337586794
Tcmsp
MOL004664
Sym Map
SMIT00210SMIT01992SMIT02599SMIT23778
Tcm Id
2252422758377837814629
Pub Chem
809493052
Tcmbank
TCMBANKIN013650TCMBANKIN050975TCMBANKIN060897TCMBANKIN060898
Etcm Ingredient
Enanthic acid
Itcmdb Generated
ITX-INGREDIENT-346160AC3D87ITX-INGREDIENT-46ACC97C5BF2ITX-INGREDIENT-A3D57A74A39BITX-INGREDIENT-C61057D6CE9A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.6416
Jx
2.75059
Jy
2.85439
Bic
0.83333
Cic
0.52832
Phi
5.52421
Sic
0.83333
Log D
0.838
Sc 0
9
Sc 1
8
Sc 2
8
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.287
Chi 0
7.11288
Chi 1
4.27005
Chi 2
3.24318
In Ch I
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1
Mol Wt
129.179130.187
Pmi X
8.647188.64852
Energy
1.01
Sc 3 C
1
Sc 3 P
6
Smiles
C(O[H])(=O)C([H])([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])([H])C(=O)O[H]CCCCCCC(=O)OCCCCCCC(=O)[O-]
Zagreb
32
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
1.63502
Chi V 0
5.89099
Chi V 1
3.48839
Chi V 2
2.20439
C Count
7
Kappa 1
9
Kappa 2
6.125
Kappa 3
8
Mol Log P
0.70669999999999992.0414
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
35.674
Chi 3 Ch
0
Dipole X
2.177132.17725
Dipole Y
0.326710.3275
Dipole Z
-0.000390.00038
Iac Mean
1.26467
In Ch Ikey
MNWFXJYAOYHMED-UHFFFAOYSA-MMNWFXJYAOYHMED-UHFFFAOYSA-N
Is Chiral
0
Ob Score
13.38413.3844336813.384434
Suppress
01
Tcm Name
三七;柴胡(北柴胡);党参;西洋参川芎
Admet Bbb
-0.05
Chi V 3 C
0.06454
Chi V 3 P
1.24419
Es Sum D O
9.962
Es Sum T N
0
E Adj Equ
51.9218
E Adj Mag
64
Hba Count
1
Hbd Count
0
Iac Total
29.0875
Jurs Rasa
0.66014
Jurs Rncg
0.38115
Jurs Rncs
20.4196
Jurs Rpcg
0.88513
Jurs Rpcs
8.76511
Jurs Rpsa
0.33985
Jurs Sasa
310.989
Jurs Tasa
205.297
Jurs Tpsa
105.691
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
42.542142.5812
Shadow Xz
33.374533.3747
Shadow Yz
13.298213.2985
Shadow Nu
3.518623.51869
Tcm Name2
SAN QI;CHAI HU;DANG SHEN;XI YANG SHEN
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/2711.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Heptanoic acid.mol2
Reference
2, 6
Chi V 3 Ch
0
Dipole Mag
2.201512.20174
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
8.212
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.63
Kappa 2 Am
5.76106
Kappa 3 Am
7.63
Num Hdonors
01
Num Chains
2
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
-0.675
Es Sum S Ch3
2.111
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-231.768
Jurs Dpsa 3
42.6726
Jurs Fnsa 1
0.87263
Jurs Fnsa 2
-0.75955
Jurs Fnsa 3
-0.1258
Jurs Fpsa 1
0.12736
Jurs Fpsa 2
0.03714
Jurs Fpsa 3
0.01142
Jurs Pnsa 1
271.378
Jurs Pnsa 2
-236.208
Jurs Pnsa 3
-39.1208
Jurs Ppsa 1
39.6103
Jurs Ppsa 3
3.55177
Jurs Wnsa 1
84.3955
Jurs Wnsa 2
-73.4581
Jurs Wnsa 3
-12.1661
Jurs Wpsa 1
12.3183
Jurs Wpsa 3
1.10456
Num Pi Bonds
0
Tcm Name En
CHUAN XIONGSanchi;Chinese Thorowax;Pilose Asiabell;bAmerican Ginseng
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
4.554
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
2.287
Admet Ext Ppb
-0.358093
Drug Likeness
0.5130.578
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
1
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
12
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
3.019153.01916
Shadow Xyfrac
0.673450.67407
Shadow Xzfrac
0.82037
Shadow Yzfrac
0.74074
Strain Energy
1.59
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
130.099
Molecular Sasa
327.437
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.964411.9645
Shadow Ylength
5.279785.27982
Shadow Zlength
3.400253.40029
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
2
Isomeric Smiles
CCCCCCC(=O)OCCCCCCC(=O)[O-]
Molecular Savol
281.824
Molecule Weight
130.21
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.68159
Admet Solubility
-1.569
Canonical Smiles
CCCCCCC(=O)OCCCCCCC(=O)[O-]
Herb Alias Names
HeptanoateHeptanoic acid, ion(1-)7563-37-3enanthylateheptoateheptylateoenanthateoenanthylaten-heptanoate
Minimized Energy
-0.58
Molecular Weight
130.100
Molecular Volume
121.76122.1
Molecular Weight
129.18 g/mol130.18130.185
Molecule Formula
C7H14O2C7H14O2|c7h14o2
Num Macro Chains
0
Molecular Formula
C7H14O2
Molecular Formula
C7H13O2-C7H14O2CH3(CH2)5COOH
Molecular Formula
C7H13O2-C7H14O2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1992.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.846
Admet Ext Hepatotoxic
-11.5324
Admet Unknown Alog P98
0
Molecular Surface Area
163.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.241
Admet Ext Ppb Applicability#Md
7.8114
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.68351
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
5.93785
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.86344
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999989
Quantitative Estimate Of Drug Likeness（Qed）
0.578