Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35985
- Core Entity Id
- 43187
- Source Entity Count
- 1
- Preferred Name
- Undecanoate
- Name En
- Pubchem Id
- 16019974
- Smiles Canonical
- CCCCCCCCCCC(=O)O
- Molecular Formula
- C11H22O2
- Molecular Weight
- 186.2950
- Inchikey
- ZDPHROOEEOARMN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
- Isomeric Smiles
- CCCCCCCCCCC(=O)O
- Cas Id
- Ob Score
- 30.1430
- Mol Logp
- 3.6018
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5580
- Polar Surface Area
- 37.2900
- Molecular Volume
- 177.6700
- Alogp
- 4.1110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Undecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Undecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Undecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Undecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Undecanoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Undecanoicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Undecanoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Undekansaeure
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Undekansaeure
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Undekansaeure
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
undecanoicacid;Undekansaeure
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白扁豆;鱼腥草;白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Bread
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Decanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Decanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-37-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-37-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Hendecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hendecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNDECANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNDECANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Undecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Undecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Undecoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Undecoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Undecylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Undecylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
undecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
undecanoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Undecanoic acidUndecanoicacidUndekansaeureundecanoicacid;Undekansaeure白扁豆;鱼腥草;白茅根茯苓BAI MAO GENFU LINGIndian Bread1-Decanecarboxylic acid112-37-8Hendecanoic acidUndecoic acidUndecylic acidn-Undecanoic acidn-Undecoic acidn-Undecylic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
112-37-8
Herb
HBIN047534HBIN047535HBIN047546
Npass
NPC14227NPC270625
Tcmid
222023217333481
Tcmsp
MOL000302
Sym Map
SMIT02929SMIT18129SMIT19534
Tcm Id
271
Pub Chem
160199748180
Tcmbank
TCMBANKIN025857TCMBANKIN051765TCMBANKIN057516TCMBANKIN060997
Itcmdb Generated
ITX-INGREDIENT-27F9ACF3FB59ITX-INGREDIENT-2FA38E7B4BB5ITX-INGREDIENT-FCDC611B1C4D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.18878
Jx
2.82445
Jy
2.88872
Bic
0.59149
Cic
1.51165
Phi
9.43945
Sic
0.59149
Log D
2.663
Sc 0
13
Sc 1
12
Sc 2
12
Type
Other ingredients
Alog P
4.111
Chi 0
9.94131
Chi 1
6.27005
Chi 2
4.65739
In Ch I
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
Mol Wt
186.295
Pmi X
10.55910.5601
Energy
0.570.58
Sc 3 C
1
Sc 3 P
10
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])C([H])([H])[H]C([H])([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])C([H])([H])C(=O)O[H]CCCCCCCCCCC(=O)OCCCCCCCCCCC(=O)[O-]
Zagreb
48
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.63502
Chi V 0
8.71942
Chi V 1
5.48839
Chi V 2
3.61861
C Count
11
Kappa 1
13
Kappa 2
10.0833
Kappa 3
12
Mol Log P
3.601800000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
54.078
Chi 3 Ch
0
Dipole X
6.557666.55783
Dipole Y
0.143840.14459
Dipole Z
-0.000430.00015
Iac Mean
1.18181
In Ch Ikey
ZDPHROOEEOARMN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.14330.1432447630.143245
Suppress
0
Tcm Name
白扁豆;鱼腥草;白茅根茯苓
Admet Bbb
0.514
Chi V 3 C
0.06454
Chi V 3 P
2.24419
Es Sum D O
10.173
Es Sum T N
0
E Adj Equ
93.6032
E Adj Mag
110.039
Hba Count
1
Hbd Count
0
Iac Total
41.3637
Jurs Rasa
0.74454
Jurs Rncg
0.30615
Jurs Rncs
16.4019
Jurs Rpcg
0.88513
Jurs Rpcs
8.76511
Jurs Rpsa
0.25545
Jurs Sasa
414.576
Jurs Tasa
308.67
Jurs Tpsa
105.906
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
61.45161.4523
Shadow Xz
48.484748.4862
Shadow Yz
13.311313.3121
Shadow Nu
55.00018
Tcm Name2
BAI MAO GENFU LING
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/undecanoic acid.mol2/TCM_database/2003_3d_all/8729.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
6.559266.55941
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
8.386
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.63
Kappa 2 Am
9.71598
Kappa 3 Am
11.63
Num Hdonors
1
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
-0.662
Es Sum S Ch3
2.215
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-335.838
Jurs Dpsa 3
48.2351
Jurs Fnsa 1
0.90503
Jurs Fnsa 2
-0.98071
Jurs Fnsa 3
-0.10781
Jurs Fpsa 1
0.09496
Jurs Fpsa 2
0.02769
Jurs Fpsa 3
0.00854
Jurs Pnsa 1
375.207
Jurs Pnsa 2
-406.579
Jurs Pnsa 3
-44.6914
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
3.54368
Jurs Wnsa 1
155.552
Jurs Wnsa 2
-168.558
Jurs Wnsa 3
-18.528
Jurs Wpsa 1
16.3213
Jurs Wpsa 3
1.46912
Num Pi Bonds
0
Tcm Name En
Dolichos lablab;Houttuynia cordataIndian Bread
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
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
10.053
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
4.111
Admet Ext Ppb
0.551441
Drug Likeness
0.558
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
1
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
4.565184.5652
Shadow Xyfrac
0.68389
Shadow Xzfrac
0.8385
Shadow Yzfrac
0.74074
Strain Energy
1.581.59
Es Count Ss Ch2
9
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
186.162
Molecular Sasa
426.556
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0037
Shadow Ylength
5.284425.28454
Shadow Zlength
3.400613.40072
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCCC(=O)O
Molecular Savol
363.871
Molecule Weight
186.33
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.17781
Admet Solubility
-3.015
Canonical Smiles
CCCCCCCCCCC(=O)O
Herb Alias Names
UNDECANOIC ACID112-37-8Hendecanoic acidUndecylic acidn-Undecanoic acidn-Undecoic acidn-Undecylic acidUndecoic acid1-Decanecarboxylic acid
Minimized Energy
-1.01
Molecular Volume
177.67
Molecular Weight
185.28 g/mol186.29 g/mol186.291
Num Macro Chains
0
Molecular Formula
C11H21O2-C11H22O2
Molecular Formula
C11H22O2
Num Rotatable Bonds
9
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
9
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.938
Admet Ext Hepatotoxic
-19.5136
Admet Unknown Alog P98
0
Molecular Surface Area
232.78
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
0.185
Admet Ext Ppb Applicability#Md
8.25521
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.36399
Admet Ext Ppb Applicability#Mdpvalue
0.999935
Molecular Fractional Polar Surface Area
0.16
Admet Ext Hepatotoxic Applicability#Md
5.70687
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.267283
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998