Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Target: 19Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1753
- Core Entity Id
- 5138
- Source Entity Count
- 1
- Preferred Name
- (-)2d,4d,6d,8d-tetramethyl undecanoic acid
- Name En
- Pubchem Id
- 15168378
- Smiles Canonical
- CCCC(C)CC(C)CC(C)CC(C)C(=O)O
- Molecular Formula
- C15H30O2
- Molecular Weight
- 242.4030
- Inchikey
- SUSUUYRANZVDHR-AAVRWANBSA-N
- Inchi
- InChI=1S/C15H30O2/c1-6-7-11(2)8-12(3)9-13(4)10-14(5)15(16)17/h11-14H,6-10H2,1-5H3,(H,16,17)
- Isomeric Smiles
- CCCC(C)CC(C)CC(C)CC(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5858
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.6420
- Polar Surface Area
- 37.2900
- Molecular Volume
- 243.8700
- Alogp
- 5.3290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)2D,4D,6D,8D-Tetramethyl Undecanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)2D,4D,6D,8D-Tetramethyl Undecanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)2D,4D,6D,8D-Tetramethyl undecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)2d,4d,6d,8d-tetramethyl undecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)2d,4d,6d,8d-tetramethyl undecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)2d,4 d,6 d,8 d-tetramethyl undecanoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
鹅膵
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E CUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Goose Tail-meat
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,4,6,8-tetramethylundecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,6,8-tetramethylundecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,6,8-tetramethylundecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,6,8-tetramethylundecanoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
2490-32-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2490-32-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NT0YA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0YA
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL5799197
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL5799197
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5799197
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5799197
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)2d,4 d,6 d,8 d-tetramethyl undecanoicacid鹅膵E CUIGoose Tail-meat2,4,6,8-tetramethylundecanoic acid2490-32-6AC1NT0YASCHEMBL5799197
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005489HBIN005490
Npass
NPC284608
Tcmid
2118932050
Sym Map
SMIT19502
Pub Chem
151683785321893
Tcmbank
TCMBANKIN010370TCMBANKIN042945TCMBANKIN060774
Etcm Ingredient
(-)2D,4D,6D,8D-Tetramethyl undecanoic acid
Itcmdb Generated
ITX-INGREDIENT-0FBC0ED5240AITX-INGREDIENT-3C5E892FEC03
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.05747
Jx
3.81604
Jy
3.8793
Bic
0.74801
Cic
1.02998
Phi
8.49278
Sic
0.74801
Log D
3.875
Sc 0
17
Sc 1
16
Sc 2
20
Type
Other ingredients
Alog P
5.329
Chi 0
13.4223
Chi 1
7.86227
Chi 2
7.03259
In Ch I
InChI=1S/C15H30O2/c1-6-7-11(2)8-12(3)9-13(4)10-14(5)15(16)17/h11-14H,6-10H2,1-5H3,(H,16,17)InChI=1S/C15H30O2/c1-6-7-11(2)8-12(3)9-13(4)10-14(5)15(16)17/h11-14H,6-10H2,1-5H3,(H,16,17)/t11-,12-,13-,14-/m1/s1
Mol Wt
242.403
Pmi X
56.8615
Energy
8.4
Sc 3 C
5
Sc 3 P
19
Smiles
CCCC(C)CC(C)CC(C)CC(C)C(=O)O
Zagreb
72
Chi 3 C
1.43506
Chi 3 P
4.30317
Chi V 0
12.2004
Chi V 1
7.09065
Chi V 2
6.05058
Kappa 1
17
Kappa 2
9
Kappa 3
8.68698
Mol Log P
4.585800000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.298
Chi 3 Ch
0
Dipole X
5.95198
Dipole Y
3.10354
Dipole Z
-0.45336
Iac Mean
1.13309
In Ch Ikey
SUSUUYRANZVDHR-AAVRWANBSA-NSUSUUYRANZVDHR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
鹅膵
Admet Bbb
0.89
Chi V 3 C
1.12285
Chi V 3 P
3.56844
Es Sum D O
10.783
Es Sum T N
0
E Adj Equ
160.067
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
53.2556
Jurs Rasa
0.81626
Jurs Rncg
0.25967
Jurs Rncs
11.9082
Jurs Rpcg
0.86039
Jurs Rpcs
6.44202
Jurs Rpsa
0.18373
Jurs Sasa
475.792
Jurs Tasa
388.374
Jurs Tpsa
87.4183
Num Atoms
17
Num Bonds
16
Num Rings
0
Shadow Xy
71.9805
Shadow Xz
60.1233
Shadow Yz
28.5178
Shadow Nu
2.60844
Tcm Name2
E CUI
V Adj Equ
145.108
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/8339.mol2/TCM_database/2007_3d_all/21205.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.72782
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
8.88
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.63
Kappa 2 Am
8.68174
Kappa 3 Am
8.36613
Num Hdonors
1
Num Chains
6
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
10.847
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-445.36
Jurs Dpsa 3
48.4393
Jurs Fnsa 1
0.96801
Jurs Fnsa 2
-1.23595
Jurs Fnsa 3
-0.09702
Jurs Fpsa 1
0.03198
Jurs Fpsa 2
0.0097
Jurs Fpsa 3
0.00479
Jurs Pnsa 1
460.576
Jurs Pnsa 2
-588.052
Jurs Pnsa 3
-46.1576
Jurs Ppsa 1
15.2162
Jurs Ppsa 3
2.28178
Jurs Wnsa 1
219.139
Jurs Wnsa 2
-279.791
Jurs Wnsa 3
-21.9614
Jurs Wpsa 1
7.23973
Jurs Wpsa 3
1.08565
Num Pi Bonds
0
Tcm Name En
Goose Tail-meat
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
5.816
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.834
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
5.329
Admet Ext Ppb
1.36774
Drug Likeness
0.642
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
5
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
30
Num Ring Bonds
0
Organic Count
17
Rad Of Gyration
4.08912
Shadow Xyfrac
0.63642
Shadow Xzfrac
0.63086
Shadow Yzfrac
0.6577
Strain Energy
4.59
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
242.225
Molecular Sasa
486.906
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7668
Shadow Ylength
7.17337
Shadow Zlength
6.0445
Admet Bbb Level
0
Isomeric Smiles
CCCC(C)CC(C)CC(C)CC(C)C(=O)OCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O
Molecular Savol
412.067
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.74987
Admet Solubility
-4.462
Canonical Smiles
CCCC(C)CC(C)CC(C)CC(C)C(=O)O
Herb Alias Names
2,4,6,8-tetramethylundecanoic acidSCHEMBL57991972490-32-6
Minimized Energy
3.81
Molecular Weight
242.220
Molecular Volume
243.87
Molecular Weight
242.4 g/mol
Num Macro Chains
0
Molecular Formula
C15H30O2
Molecular Formula
C15H30O2
Molecular Formula
C15H30O2
Num Rotatable Bonds
9
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
16
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
-4.902
Admet Ext Hepatotoxic
-4.78407
Admet Unknown Alog P98
0
Molecular Surface Area
309.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.162
Admet Ext Ppb Applicability#Md
9.44608
Fda Maximum Daily Dose (Fdamdd)
0.095
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.3059
Admet Ext Ppb Applicability#Mdpvalue
0.981296
Molecular Fractional Polar Surface Area
0.12
Admet Ext Hepatotoxic Applicability#Md
5.8864
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.012341
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999992
Quantitative Estimate Of Drug Likeness（Qed）
0.642