Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41310
- Core Entity Id
- 84321
- Source Entity Count
- 1
- Preferred Name
- 6-hydroxy-2-naphthoic acid
- Name En
- Pubchem Id
- 85557
- Smiles Canonical
- *.O=C(O)c1ccc2cc(O)ccc2c1
- Molecular Formula
- C11H8O3
- Molecular Weight
- 188.1790
- Inchikey
- KAUQJMHLAFIZDU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.1260
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 57.5300
- Molecular Volume
- 174.9200
- Alogp
- 2.1260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-hydroxy-2-naphthoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxy-2-naphthoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小决明
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cassia Seed
Role
TCM_name_en
Source
TCMBank
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
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
决明子小决明Cassia Seed2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN004155
Etcm Ingredient
6-hydroxy-2-naphthoic acid
Itcmdb Generated
ITX-INGREDIENT-8EDE1388E708ITX-INGREDIENT-ED0D1A92D3DA
Attributes
Merged source attributes and domain-specific metadata.
Log D
0.649
Alog P
2.126
Energy
49.41
Smiles
[*].c1([H])c([H])c(c([H])c(C(=O)O[H])c([H])c2[H])c2c([H])c1O[H]
37 Flag
37
C Count
11
N Count
0
O Count
3
P Count
0
S Count
0
Alog P Mr
50.96
Is Chiral
0
Tcm Name
决明子
Es Sum D O
10.662
Es Sum T N
0
Hba Count
1
Hbd Count
1
Num Atoms
15
Num Bonds
15
Num Rings
2
Tcm Name2
小决明
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/决明子/小决明/structure/6-hydroxy-2-naphthoic acid.mol2
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
17.941
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
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
9.602
Es Sum Aa Nh
0
Es Sum Aaa C
1.636
Es Sum Aas C
0.434
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.945
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
Num Pi Bonds
0
Tcm Name En
Cassia Seed
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
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
0
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 Ext Ppb
-0.272219
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
2
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 Fragments
2
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
14
Strain Energy
51.3
Es Count Ss Ch2
0
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
188.047
Molecular Sasa
361.512
Num Metal Atoms
0
Num Rings9 Plus
0
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Molecular Savol
325.312
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.7867
Minimized Energy
-1.89
Molecular Weight
188.050
Molecular Volume
174.92
Molecular Weight
188.179
Num Macro Chains
0
Molecular Formula
C11H8O3
Molecular Formula
C11H8*O3
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.623
Admet Ext Hepatotoxic
1.02327
Molecular Surface Area
231.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
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
0.316
Admet Ext Ppb Applicability#Md
12.1981
Fda Maximum Daily Dose (Fdamdd)
0.064
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0488
Admet Ext Ppb Applicability#Mdpvalue
0.05949
Molecular Fractional Polar Surface Area
0.248
Admet Ext Hepatotoxic Applicability#Md
10.8083
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000271
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011201
Quantitative Estimate Of Drug Likeness（Qed）
0.721