Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42299
- Core Entity Id
- 85310
- Source Entity Count
- 1
- Preferred Name
- 4,4'-dihydroxy-alpha-truxillic acid
- Name En
- Pubchem Id
- 668338
- Smiles Canonical
- O=C(O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3160
- Inchikey
- LKRJTULSSBSRAS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O6/c19-11-5-1-9(2-6-11)13-15(17(21)22)14(16(13)18(23)24)10-3-7-12(20)8-4-10/h1-8,13-16,19-20H,(H,21,22)(H,23,24)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.2780
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 115.0600
- Molecular Volume
- 258.2700
- Alogp
- 2.2780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,4'-dihydroxy-alpha-truxillic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,4'-dihydroxy-alpha-truxillic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN007478
Etcm Ingredient
4,4'-dihydroxy-alpha-truxillic acid
Itcmdb Generated
ITX-INGREDIENT-76AF214211D1ITX-INGREDIENT-849D5445F119
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
1.97845
Jy
2.04273
Bic
0.5081
Cic
2
Phi
4.29497
Sic
0.56379
Log D
0
Sc 0
24
Sc 1
26
Sc 2
38
Alog P
2.278
Chi 0
17.4304
Chi 1
11.3968
Chi 2
10.8373
Pmi X
147.702
Energy
104.24
Sc 3 C
10
Sc 3 P
52
Smiles
C1([H])(c2c([H])c([H])c(O[H])c([H])c2[H])C([H])(C(O[H])=O)C([H])(c3c([H])c([H])c(O[H])c([H])c3[H])C1([H])C(O[H])=O
Zagreb
128
37 Flag
37
Chi 3 C
2.02179
Chi 3 P
8.52706
Chi V 0
12.5336
Chi V 1
7.43344
Chi V 2
5.96267
C Count
18
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.75887
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
83.559
Chi 3 Ch
0
Dipole X
-0.14762
Dipole Y
0.25266
Dipole Z
-0.06831
Iac Mean
1.45771
Is Chiral
0
Tcm Name
白花蛇舌草
Chi V 3 C
0.83183
Chi V 3 P
4.67386
Es Sum D O
23.518
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
2
Hbd Count
2
Iac Total
58.3087
Jurs Rasa
0.48391
Jurs Rncg
0.15323
Jurs Rncs
7.88071
Jurs Rpcg
0.32535
Jurs Rpcs
2.12172
Jurs Rpsa
0.51608
Jurs Sasa
493.123
Jurs Tasa
238.628
Jurs Tpsa
254.495
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
86.6298
Shadow Xz
54.566
Shadow Yz
30.4612
Shadow Nu
3.16373
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/白花蛇舌草/Structure/4,4'-dihydroxy-alpha-truxillic acid.mol2
Chi V 3 Ch
0
Dipole Mag
0.30049
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
37.985
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4768
Kappa 2 Am
6.25602
Kappa 3 Am
2.91114
Num Chains
8
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
11.888
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.212
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.132
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
-377.191
Jurs Dpsa 3
92.7344
Jurs Fnsa 1
0.88245
Jurs Fnsa 2
-2.07856
Jurs Fnsa 3
-0.17619
Jurs Fpsa 1
0.11754
Jurs Fpsa 2
0.09487
Jurs Fpsa 3
0.01187
Jurs Pnsa 1
435.157
Jurs Pnsa 2
-1024.98
Jurs Pnsa 3
-86.8795
Jurs Ppsa 1
57.9663
Jurs Ppsa 3
5.85488
Jurs Wnsa 1
214.586
Jurs Wnsa 2
-505.442
Jurs Wnsa 3
-42.8423
Jurs Wpsa 1
28.5845
Jurs Wpsa 3
2.88718
Num Pi Bonds
0
Tcm Name En
Oldenlandia diffusa
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
117.863
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
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.141
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
2.278
Admet Ext Ppb
-3.55133
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
2
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
3.56717
Shadow Xyfrac
0.60975
Shadow Xzfrac
0.6454
Shadow Yzfrac
0.67832
Strain Energy
50.5
Es Count Ss Ch2
0
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
328.095
Molecular Sasa
492.37
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.3548
Shadow Ylength
8.68692
Shadow Zlength
5.16946
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
437.722
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.66995
Admet Solubility
-2.793
Minimized Energy
53.74
Molecular Weight
328.090
Molecular Volume
258.27
Molecular Weight
328.316
Num Macro Chains
0
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
212.336
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.708
Admet Ext Hepatotoxic
-2.3774
Admet Unknown Alog P98
0
Molecular Surface Area
303.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
4
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
115.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.431
Admet Ext Ppb Applicability#Md
8.32846
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.81817
Admet Ext Ppb Applicability#Mdpvalue
0.999898
Molecular Fractional Polar Surface Area
0.379
Admet Ext Hepatotoxic Applicability#Md
6.89608
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.151118
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997191
Quantitative Estimate Of Drug Likeness（Qed）
0.685