ITCMDBv1
IngredientID 1987

2-hydroxy-6-(12-phenyldodecyl)benzoic acid

C25H34O3

Back to Browse

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: 1Ingredient: 1Target: 6Links: 10
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1987
Core Entity Id
5397
Source Entity Count
1
Preferred Name
2-hydroxy-6-(12-phenyldodecyl)benzoic acid
Name En
Pubchem Id
14655079
Smiles Canonical
C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O
Molecular Formula
C25H34O3
Molecular Weight
382.5440
Inchikey
IYAGAWGPLSSYQI-UHFFFAOYSA-N
Inchi
InChI=1S/C25H34O3/c26-23-20-14-19-22(24(23)25(27)28)18-13-8-6-4-2-1-3-5-7-10-15-21-16-11-9-12-17-21/h9,11-12,14,16-17,19-20,26H,1-8,10,13,15,18H2,(H,27,28)
Isomeric Smiles
C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O
Cas Id
Ob Score
19.9756
Mol Logp
6.7766
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
14
Drug Likeness
0.3540
Polar Surface Area
57.5300
Molecular Volume
330.9900
Alogp
8.2100

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-Hydroxy-6-(12-Phenyldodecyl)Benzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Hydroxy-6-(12-Phenyldodecyl)Benzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-hydroxy-6-(12-phenyldodecyl)benzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxy-6-(12-phenyldodecyl)benzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hydroxy-6-(12-phenyldodecyl)benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-6-(12-phenyldodecyl)benzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Hydroxy-6-(12-phenyldodecyl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-6-(12-phenyldodecyl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
76261-17-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
76261-17-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479327
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479327
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90513432
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90513432
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80562656
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80562656
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Hydroxy-6-(12-phenyldodecyl)benzoate76261-17-1CHEMBL479327DTXCID90513432DTXSID80562656

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005768
Npass
NPC244351
Tcmsp
MOL000682
Sym Map
SMIT03227
Pub Chem
14655079
Tcmbank
TCMBANKIN039789
Etcm Ingredient
2-hydroxy-6-(12-phenyldodecyl)benzoic acid
Itcmdb Generated
ITX-INGREDIENT-D314C1CB0A97

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.90666
Jx
1.42363
Jy
1.44538
Bic
0.56222
Cic
1.90068
Phi
10.5608
Sic
0.60462
Log D
6.737
Sc 0
28
Sc 1
29
Sc 2
35
Type
Other ingredients
Alog P
8.21
Chi 0
20.0289
Chi 1
13.6815
Chi 2
11.1066
In Ch I
InChI=1S/C25H34O3/c26-23-20-14-19-22(24(23)25(27)28)18-13-8-6-4-2-1-3-5-7-10-15-21-16-11-9-12-17-21/h9,11-12,14,16-17,19-20,26H,1-8,10,13,15,18H2,(H,27,28)
Mol Wt
382.544
Pmi X
94.704
Energy
30.32
Sc 3 C
5
Sc 3 P
41
Smiles
C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O
Zagreb
128
37 Flag
37
Chi 3 C
1.05093
Chi 3 P
8.3676
Chi V 0
16.9067
Chi V 1
10.7631
Chi V 2
7.63754
C Count
25
Kappa 1
24.2711
Kappa 2
14.8996
Kappa 3
10.0535
Mol Log P
6.776600000000007
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
114.858
Chi 3 Ch
0
Dipole X
1.39143
Dipole Y
20.7807
Dipole Z
-0.00038
Iac Mean
1.21508
In Ch Ikey
IYAGAWGPLSSYQI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.9756076819.97560819.976
Suppress
0
Chi V 3 C
0.3926
Chi V 3 P
5.34701
Es Sum D O
11.256
Es Sum T N
0
E Adj Equ
347.732
E Adj Mag
429.05
Hba Count
1
Hbd Count
1
Iac Total
75.3351
Jurs Rasa
0.82141
Jurs Rncg
0.17473
Jurs Rncs
6.74015
Jurs Rpcg
0.63997
Jurs Rpcs
6.33736
Jurs Rpsa
0.17858
Jurs Sasa
699.81
Jurs Tasa
574.832
Jurs Tpsa
124.978
Num Atoms
28
Num Bonds
29
Num Rings
2
Shadow Xy
121.878
Shadow Xz
76.038
Shadow Yz
22.2846
Shadow Nu
7.67816
V Adj Equ
298.392
V Adj Mag
339.763
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/千年健/Structure/2-hydroxy-6-(12-phenyldodecyl)benzoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
20.8273
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
18.937
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.3205
Kappa 2 Am
13.248
Kappa 3 Am
8.7298
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
15.69
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.12
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.045
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-653.92
Jurs Dpsa 3
69.81
Jurs Fnsa 1
0.96721
Jurs Fnsa 2
-1.99297
Jurs Fnsa 3
-0.09407
Jurs Fpsa 1
0.03278
Jurs Fpsa 2
0.015
Jurs Fpsa 3
0.00568
Jurs Pnsa 1
676.865
Jurs Pnsa 2
-1394.7
Jurs Pnsa 3
-65.8304
Jurs Ppsa 1
22.945
Jurs Ppsa 3
3.97957
Jurs Wnsa 1
473.677
Jurs Wnsa 2
-976.023
Jurs Wnsa 3
-46.0688
Jurs Wpsa 1
16.0571
Jurs Wpsa 3
2.78494
Num Pi Bonds
0
Admet Psa 2 D
58.931
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
14.372
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
3
Num H Donors
2
Admet Alog P98
8.21
Admet Ext Ppb
5.85895
Drug Likeness
0.354
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
0
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
2
Num Fragments
1
Num Hydrogens
34
Num Ring Bonds
12
Organic Count
28
Rad Of Gyration
6.76232
Shadow Xyfrac
0.56343
Shadow Xzfrac
0.85581
Shadow Yzfrac
0.791
Strain Energy
31.18
Es Count Ss Ch2
12
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
382.251
Molecular Sasa
688.273
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.1189
Shadow Ylength
8.28186
Shadow Zlength
3.40171
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O
Molecular Savol
594.961
Molecule Weight
382.59
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.62644
Admet Solubility
-6.147
Canonical Smiles
C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O
Herb Alias Names
76261-17-1DTXSID80562656CHEMBL479327DTXCID905134322-Hydroxy-6-(12-phenyldodecyl)benzoate
Minimized Energy
-0.86
Molecular Weight
382.250
Molecular Volume
330.99
Molecular Weight
382.5 g/mol
Num Macro Chains
0
Molecular Formula
C25H34O3
Molecular Formula
C25H34O3
Molecular Formula
C25H34O3
Num Rotatable Bonds
14
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
14
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-9.071
Admet Ext Hepatotoxic
-5.56258
Admet Unknown Alog P98
0
Molecular Surface Area
421.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
12.161
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8389
Admet Ext Ppb Applicability#Mdpvalue
0.065137
Molecular Fractional Polar Surface Area
0.136
Admet Ext Hepatotoxic Applicability#Md
11.1313
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004048
Quantitative Estimate Of Drug Likeness（Qed）
0.354