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
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50921
- Core Entity Id
- 93932
- Source Entity Count
- 1
- Preferred Name
- 1,2,5-trihydroxyxanthone
- Name En
- Pubchem Id
- 10060362
- Smiles Canonical
- O=c1c2cccc(O)c2oc2ccc(O)c(O)c12
- Molecular Formula
- C13H8O5
- Molecular Weight
- 244.2000
- Inchikey
- WRYMABXVDKBFIK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8O5/c14-7-4-5-9-10(12(7)17)11(16)6-2-1-3-8(15)13(6)18-9/h1-5,14-15,17H
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.2380
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 86.9900
- Molecular Volume
- 170.4700
- Alogp
- 2.2380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2,5-trihydroxyxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2,5-trihydroxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
地耳草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
hypericum japonicum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
地耳草hypericum japonicum4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN036257
Etcm Ingredient
1,2,5-trihydroxyxanthone
Itcmdb Generated
ITX-INGREDIENT-4F22A4B60446ITX-INGREDIENT-9AA7857BC28B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.3502
Jx
2.20976
Jy
2.31695
Bic
0.70458
Cic
0.81971
Phi
2.28911
Sic
0.80342
Log D
1.708
Sc 0
18
Sc 1
20
Sc 2
30
Alog P
2.238
Chi 0
12.8614
Chi 1
8.59222
Chi 2
8.08189
Pmi X
81.3751
Energy
29.66
Sc 3 C
8
Sc 3 P
43
Smiles
c1([H])c([H])c(C(=O)c(c(O[H])c(O[H])c([H])c2[H])c2O3)c3c(O[H])c1[H]
Zagreb
100
37 Flag
37
Chi 3 C
1.40624
Chi 3 P
7.37697
Chi V 0
9.04488
Chi V 1
5.18789
Chi V 2
3.89144
C Count
13
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
2.07679
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
61.898
Chi 3 Ch
0
Dipole X
1.40974
Dipole Y
1.37275
Dipole Z
-0.00019
Iac Mean
1.48061
Is Chiral
0
Tcm Name
地耳草
Admet Bbb
-0.865
Chi V 3 C
0.48065
Chi V 3 P
2.79635
Es Sum D O
12.17
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
2
Hbd Count
3
Iac Total
38.4961
Jurs Rasa
0.53217
Jurs Rncg
0.19268
Jurs Rncs
9.08419
Jurs Rpcg
0.22736
Jurs Rpcs
1.81221
Jurs Rpsa
0.46782
Jurs Sasa
384.405
Jurs Tasa
204.573
Jurs Tpsa
179.833
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.8977
Shadow Xz
33.3122
Shadow Yz
20.8487
Shadow Nu
3.52045
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/地耳草/structure/1,2,5-trihydroxyxanthone.mol2
Chi V 3 Ch
0
Dipole Mag
1.96769
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
28.718
Es Sum Ss O
5.372
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0641
Kappa 2 Am
3.72414
Kappa 3 Am
1.50283
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.949
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.874
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.505
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
-275.236
Jurs Dpsa 3
71.0308
Jurs Fnsa 1
0.858
Jurs Fnsa 2
-1.59481
Jurs Fnsa 3
-0.16856
Jurs Fpsa 1
0.14199
Jurs Fpsa 2
0.12533
Jurs Fpsa 3
0.01622
Jurs Pnsa 1
329.821
Jurs Pnsa 2
-613.053
Jurs Pnsa 3
-64.7919
Jurs Ppsa 1
54.5849
Jurs Ppsa 3
6.23885
Jurs Wnsa 1
126.785
Jurs Wnsa 2
-235.661
Jurs Wnsa 3
-24.9064
Jurs Wpsa 1
20.9827
Jurs Wpsa 3
2.39825
Num Pi Bonds
0
Tcm Name En
hypericum japonicum
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
88.677
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
1
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
5
Num H Donors
3
Admet Alog P98
2.238
Admet Ext Ppb
-0.386701
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.79459
Shadow Xyfrac
0.70598
Shadow Xzfrac
0.81851
Shadow Yzfrac
0.78632
Strain Energy
31.25
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
244.037
Molecular Sasa
392.564
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9698
Shadow Ylength
7.7981
Shadow Zlength
3.40007
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
3
Molecular Savol
352.904
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.29175
Admet Solubility
-2.852
Minimized Energy
-1.59
Molecular Weight
244.040
Molecular Volume
170.47
Molecular Weight
244.2
Num Macro Chains
0
Molecular Formula
C13H8O5
Molecular Formula
C13H8O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.481
Admet Ext Hepatotoxic
1.47618
Admet Unknown Alog P98
0
Molecular Surface Area
215.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.397
Admet Ext Ppb Applicability#Md
10.4169
Fda Maximum Daily Dose (Fdamdd)
0.078
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.85558
Admet Ext Ppb Applicability#Mdpvalue
0.770666
Molecular Fractional Polar Surface Area
0.403
Admet Ext Hepatotoxic Applicability#Md
8.15056
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.143532
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.842069
Quantitative Estimate Of Drug Likeness（Qed）
0.416