Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 4Reference: 1Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16355
- Core Entity Id
- 21349
- Source Entity Count
- 1
- Preferred Name
- Non
- Name En
- Pubchem Id
- 2969
- Smiles Canonical
- CCCCCCCCCC(=O)O
- Molecular Formula
- C10H19O2-
- Molecular Weight
- 171.2600
- Inchikey
- GHVNFZFCNZKVNT-UHFFFAOYSA-M
- Inchi
- InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
- Isomeric Smiles
- CCCCCCCCCC(=O)O
- Cas Id
- Ob Score
- 26.7380
- Mol Logp
- 1.8770
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5230
- Polar Surface Area
- 37.2900
- Molecular Volume
- 163.2600
- Alogp
- 3.6550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Decanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N- Decanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Decanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Decanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Decanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Decanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N- Decanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-decanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-decanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Non
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Non
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Non
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
decanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Nonanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Nonanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-nonanecarboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
334-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
334-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3nq3
Role
alias
Source
SymMap_v2
Preferred
No
Name
3u9q
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NF56G
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM23433
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAPRIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
CAPRIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
CH3-[CH2]8-COO(-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:27689
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK6D8315
Role
alias
Source
SymMap_v2
Preferred
No
Name
Caprinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Caprinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanoic acid anion
Role
alias
Source
SymMap_v2
Preferred
No
Name
Decoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Decoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Decylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
GHVNFZFCNZKVNT-UHFFFAOYSA-M
Role
alias
Source
SymMap_v2
Preferred
No
Name
caprate
Role
alias
Source
SymMap_v2
Preferred
No
Name
caprate
Role
alias
Source
HERB_v2
Preferred
No
Name
caprate
Role
alias
Source
itcmdb_public
Preferred
No
Name
caprinate
Role
alias
Source
SymMap_v2
Preferred
No
Name
caprinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
caprinate
Role
alias
Source
HERB_v2
Preferred
No
Name
caprynate
Role
alias
Source
HERB_v2
Preferred
No
Name
caprynate
Role
alias
Source
SymMap_v2
Preferred
No
Name
caprynate
Role
alias
Source
itcmdb_public
Preferred
No
Name
decanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
decanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
decanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
decanoate, 2
Role
alias
Source
SymMap_v2
Preferred
No
Name
decoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
decoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
decoate
Role
alias
Source
HERB_v2
Preferred
No
Name
decylate
Role
alias
Source
HERB_v2
Preferred
No
Name
decylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
decylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Capric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Capric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Decanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Decanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Decylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Decylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-caprate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-caprate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-caprate
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-decanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-decanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-decanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-decanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-decoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-decoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-decoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-decylate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-decylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-decylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
nC9H19CO2 anion
Role
alias
Source
SymMap_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Capric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Capric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
醋柳果;干地黄;鱼腥草;栝楼;槟榔;芦荟(库拉索芦荟);茵陈蒿;椰子瓤;双边栝楼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUANG BIAN HUO LOU;CU LIU GUO;GAN DI HUANG;YU XING CAO;GUA LOU;LU HUI;YIN CHEN HAO;YE ZI RANG;Cuphea sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Seabuckthorn Fruit ;Adhesive Rehmannia Dried Root;HeartIeaf Houttuynia ;Mongolian Snakegourd ;Betenutpalm;Kulaso Aloe Dried Juice;Capillary Wormwood;Coconut Aibumen;Rosthorn Snakegourd
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
DecanoateDecanoic AcidN- DecanoateN-decanoate鱼腥草Houttuynia cordata1-Nonanecarboxylic acid1-nonanecarboxylate334-48-53nq33u9qAC1NF56GBDBM23433CAPRIC ACIDCH3-[CH2]8-COO(-)CHEBI:27689CTK6D8315Caprinic acidDecanoic acid anionDecoic acidDecylic acidGHVNFZFCNZKVNT-UHFFFAOYSA-Mcapratecaprinatecaprynatedecanoate, 2decoatedecylaten-Capric acidn-Decanoic acidn-Decylic acidn-capraten-decoaten-decylatenC9H19CO2 anion2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal醋柳果;干地黄;鱼腥草;栝楼;槟榔;芦荟(库拉索芦荟);茵陈蒿;椰子瓤;双边栝楼SHUANG BIAN HUO LOU;CU LIU GUO;GAN DI HUANG;YU XING CAO;GUA LOU;LU HUI;YIN CHEN HAO;YE ZI RANG;Cuphea sp.Seabuckthorn Fruit ;Adhesive Rehmannia Dried Root;HeartIeaf Houttuynia ;Mongolian Snakegourd ;Betenutpalm;Kulaso Aloe Dried Juice;Capillary Wormwood;Coconut Aibumen;Rosthorn Snakegourd
Cross References
Trusted external identifiers retained for this final record.
Cas
334-48-5
Hit
C0239
Herb
HBIN022903HBIN022905HBIN036478HBIN037213
Npass
NPC195640NPC279026NPC279028NPC323166
Tcmid
23454238753138329473377433888
Tcmsp
MOL001640
Sym Map
SMIT01925SMIT02649SMIT02660SMIT04023SMIT18367SMIT23320SMIT25574
Tcm Id
212365902
Pub Chem
29694678093
Tcmbank
TCMBANKIN055558TCMBANKIN060977TCMBANKIN051205
Etcm Ingredient
Capric acid
Itcmdb Generated
ITX-INGREDIENT-0E9B72DE6E65ITX-INGREDIENT-97CE632B3A56ITX-INGREDIENT-E5A7A5A64CE0ITX-INGREDIENT-86CE03F4EEF3ITX-INGREDIENT-D8DB3330F658
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.29248
Jx
2.80775
Jy
2.87887
Bic
0.63947
Cic
1.29248
Phi
8.45508
Sic
0.63947
Log D
2.207
Sc 0
12
Sc 1
11
Sc 2
11
Type
Other ingredients
Alog P
3.655
Chi 0
9.2342
Chi 1
5.77005
Chi 2
4.30384
In Ch I
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1
Mol Wt
171.26172.268
Pmi X
9.56935
Energy
0.68
Sc 3 C
1
Sc 3 P
9
Smiles
C(O[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])([H])C([H])([H])[H]CCCCCCCCCC(=O)[O-]
Zagreb
44
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.38502
Chi V 0
8.01231
Chi V 1
4.98839
Chi V 2
3.26505
C Count
10
Kappa 1
12
Kappa 2
9.0909
Kappa 3
11.1111
Mol Log P
1.8773.211700000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
49.477
Chi 3 Ch
0
Dipole X
5.38141
Dipole Y
-0.12978
Dipole Z
-0.00055
Iac Mean
1.19819
In Ch Ikey
GHVNFZFCNZKVNT-UHFFFAOYSA-MGHVNFZFCNZKVNT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.73826.73806656
Suppress
0
Tcm Name
鱼腥草
Admet Bbb
0.373
Chi V 3 C
0.06454
Chi V 3 P
1.99419
Es Sum D O
10.134
Es Sum T N
0
E Adj Equ
82.7686
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
38.3421
Jurs Rasa
0.72489
Jurs Rncg
0.32199
Jurs Rncs
17.1124
Jurs Rpcg
0.88513
Jurs Rpcs
9.19267
Jurs Rpsa
0.2751
Jurs Sasa
389.831
Jurs Tasa
282.586
Jurs Tpsa
107.246
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
56.9414
Shadow Xz
44.7324
Shadow Yz
13.0519
Shadow Nu
4.63073
Tcm Name2
SHUANG BIAN HUO LOU;CU LIU GUO;GAN DI HUANG;YU XING CAO;GUA LOU;LU HUI;YIN CHEN HAO;YE ZI RANG;Cuphea sp.
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/decanoic acid.mol2
Reference
2, 658, 660
Chi V 3 Ch
0
Dipole Mag
5.38297
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
8.354
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.63
Kappa 2 Am
8.72407
Kappa 3 Am
10.7459
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
-0.664
Es Sum S Ch3
2.198
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-309.162
Jurs Dpsa 3
47.1747
Jurs Fnsa 1
0.89653
Jurs Fnsa 2
-0.92371
Jurs Fnsa 3
-0.11157
Jurs Fpsa 1
0.10346
Jurs Fpsa 2
0.03017
Jurs Fpsa 3
0.00945
Jurs Pnsa 1
349.497
Jurs Pnsa 2
-360.089
Jurs Pnsa 3
-43.4901
Jurs Ppsa 1
40.3349
Jurs Ppsa 3
3.68457
Jurs Wnsa 1
136.245
Jurs Wnsa 2
-140.374
Jurs Wnsa 3
-16.9538
Jurs Wpsa 1
15.7238
Jurs Wpsa 3
1.43636
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
8.642
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
3.655
Admet Ext Ppb
1.11633
Drug Likeness
0.5230.571
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
20
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
4.18777
Shadow Xyfrac
0.6901
Shadow Xzfrac
0.83544
Shadow Yzfrac
0.73251
Strain Energy
1.59
Es Count Ss Ch2
8
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
172.146
Molecular Sasa
401.776
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7463
Shadow Ylength
5.24002
Shadow Zlength
3.40038
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCC(=O)OCCCCCCCCCC(=O)[O-]
Molecular Savol
343.359
Molecule Weight
172.3
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.98201
Admet Solubility
-2.661
Canonical Smiles
CCCCCCCCCC(=O)OCCCCCCCCCC(=O)[O-]
Herb Alias Names
capratecaprinaten-decanoatecaprynatedecoatedecylaten-capraten-decoaten-decylate
Minimized Energy
-0.91
Molecular Weight
172.150
Molecular Volume
163.26
Molecular Weight
171.26 g/mol172.265
Molecule Formula
C10H20O2|C6H12O2
Num Macro Chains
0
Molecular Formula
C10H20O2
Molecular Formula
C10H19O2-C10H20O2
Molecular Formula
C10H19O2-C10H20O2
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1925.0
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
-3.404
Admet Ext Hepatotoxic
-18.3156
Admet Unknown Alog P98
0
Molecular Surface Area
215.37
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
0.196
Admet Ext Ppb Applicability#Md
8.08377
Fda Maximum Daily Dose (Fdamdd)
0.018
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.85646
Admet Ext Ppb Applicability#Mdpvalue
0.999978
Molecular Fractional Polar Surface Area
0.173
Admet Ext Hepatotoxic Applicability#Md
5.72202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.445469
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998
Quantitative Estimate Of Drug Likeness（Qed）
0.571