Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45866
- Core Entity Id
- 88877
- Source Entity Count
- 1
- Preferred Name
- 1,3,8-trihydroxynaphthalene
- Name En
- Pubchem Id
- 439428
- Smiles Canonical
- *.Oc1cc(O)c2c(O)cccc2c1
- Molecular Formula
- C10H8O3
- Molecular Weight
- 176.1690
- Inchikey
- USWUTUCXLQBQCG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0120
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 60.6900
- Molecular Volume
- 161.2000
- Alogp
- 2.0120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3,8-trihydroxynaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,8-trihydroxynaphthalene
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
TCMBANKIN019774
Etcm Ingredient
1,3,8-trihydroxynaphthalene
Itcmdb Generated
ITX-INGREDIENT-36CEC8FB5CCEITX-INGREDIENT-40DCDCD5D8BA
Attributes
Merged source attributes and domain-specific metadata.
Log D
1.981
Alog P
2.012
Energy
116.27
Smiles
[*].c1([H])c(O[H])c(c(O[H])c([H])c([H])c2[H])c2c([H])c1O[H]
37 Flag
37
C Count
10
N Count
0
O Count
3
P Count
0
S Count
0
Alog P Mr
47.59
Is Chiral
0
Tcm Name
决明子
Es Sum D O
0
Es Sum T N
0
Hba Count
0
Hbd Count
3
Num Atoms
14
Num Bonds
14
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/1,3,8-trihydroxynaphthalene.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
27.974
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
0
Es Count T N
0
Es Sum Aa Ch
7.514
Es Sum Aa Nh
0
Es Sum Aaa C
0.97
Es Sum Aas C
-0.127
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
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
3
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
3
Admet Ext Ppb
-3.5537
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
13
Strain Energy
117.74
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
176.047
Molecular Sasa
345.774
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
310.446
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.42868
Minimized Energy
-1.47
Molecular Weight
176.050
Molecular Volume
161.2
Molecular Weight
176.169
Num Macro Chains
0
Molecular Formula
C10H8O3
Molecular Formula
C10H8*O3
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.462
Admet Ext Hepatotoxic
2.13454
Molecular Surface Area
218.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.356
Admet Ext Ppb Applicability#Md
10.5543
Fda Maximum Daily Dose (Fdamdd)
0.389
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8902
Admet Ext Ppb Applicability#Mdpvalue
0.711104
Molecular Fractional Polar Surface Area
0.277
Admet Ext Hepatotoxic Applicability#Md
9.85652
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.121333
Quantitative Estimate Of Drug Likeness（Qed）
0.575