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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48663
- Core Entity Id
- 91674
- Source Entity Count
- 1
- Preferred Name
- 1,2-dihydroxy-6-8-dimethoxy-xanthone
- Name En
- Pubchem Id
- 12443163
- Smiles Canonical
- COc1cc(OC)c2c(=O)c3c(O)c(O)ccc3oc2c1
- Molecular Formula
- C15H12O6
- Molecular Weight
- 288.2520
- Inchikey
- XKVNAUSDRRAZNN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O6/c1-19-7-5-10(20-2)12-11(6-7)21-9-4-3-8(16)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.4470
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 85.2200
- Molecular Volume
- 213.0000
- Alogp
- 2.4470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-dihydroxy-6,8-dimethoxy-xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-dihydroxy-6-8-dimethoxy-xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-dihydroxy-6,8-dimethoxy-xanthone穿心莲Andrographis paniculata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN029182
Etcm Ingredient
1,2-dihydroxy-6,8-dimethoxy-xanthone
Itcmdb Generated
ITX-INGREDIENT-9BF9B0377F5EITX-INGREDIENT-D9CBFB6955FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.59446
Jx
2.15841
Jy
2.28916
Bic
0.73253
Cic
0.79785
Phi
3.32264
Sic
0.81835
Log D
2.035
Sc 0
21
Sc 1
23
Sc 2
34
Alog P
2.447
Chi 0
15.1459
Chi 1
10.0621
Chi 2
9.09743
Pmi X
109.509
Energy
30.55
Sc 3 C
9
Sc 3 P
49
Smiles
c1([H])c(OC([H])([H])[H])c(C(=O)c(c(O[H])c(O[H])c([H])c2[H])c2O3)c3c([H])c1OC([H])([H])[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.54694
Chi 3 P
8.32411
Chi V 0
11.3368
Chi V 1
6.09971
Chi V 2
4.44041
C Count
15
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.69887
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
73.13
Chi 3 Ch
0
Dipole X
0.8407
Dipole Y
3.56497
Dipole Z
-0.00053
Iac Mean
1.49491
Is Chiral
0
Tcm Name
穿心莲
Admet Bbb
-0.754
Chi V 3 C
0.5413
Chi V 3 P
3.28755
Es Sum D O
12.588
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
4
Hbd Count
2
Iac Total
49.3323
Jurs Rasa
0.63637
Jurs Rncg
0.17346
Jurs Rncs
8.21526
Jurs Rpcg
0.19527
Jurs Rpcs
1.50923
Jurs Rpsa
0.36362
Jurs Sasa
440.261
Jurs Tasa
280.17
Jurs Tpsa
160.091
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.6588
Shadow Xz
39.9008
Shadow Yz
23.8942
Shadow Nu
4.18027
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/1,2-dihydroxy-6-8-dimethoxy-xanthone.mol2
Chi V 3 Ch
0
Dipole Mag
3.66275
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
19.428
Es Sum Ss O
15.93
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8731
Kappa 2 Am
5.02955
Kappa 3 Am
2.06017
Num Chains
5
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
5.772
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.361
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.487
Es Sum S Ch3
2.906
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-16.1411
Jurs Dpsa 3
65.5009
Jurs Fnsa 1
0.51833
Jurs Fnsa 2
-1.07025
Jurs Fnsa 3
-0.12195
Jurs Fpsa 1
0.48166
Jurs Fpsa 2
0.5013
Jurs Fpsa 3
0.02683
Jurs Pnsa 1
228.201
Jurs Pnsa 2
-471.189
Jurs Pnsa 3
-53.6873
Jurs Ppsa 1
212.06
Jurs Ppsa 3
11.8136
Jurs Wnsa 1
100.468
Jurs Wnsa 2
-207.446
Jurs Wnsa 3
-23.6364
Jurs Wpsa 1
93.3618
Jurs Wpsa 3
5.20108
Num Pi Bonds
0
Tcm Name En
Andrographis paniculata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
85.722
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
3
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
6
Num H Donors
2
Admet Alog P98
2.447
Admet Ext Ppb
0.362254
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
2
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
12
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.87756
Shadow Xyfrac
0.63636
Shadow Xzfrac
0.82561
Shadow Yzfrac
0.80808
Strain Energy
32.79
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
288.063
Molecular Sasa
455.3
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2136
Shadow Ylength
8.69637
Shadow Zlength
3.40015
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Molecular Savol
405.408
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.74999
Admet Solubility
-3.501
Minimized Energy
-2.24
Molecular Weight
288.060
Molecular Volume
213
Molecular Weight
288.252
Num Macro Chains
0
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.099
Admet Ext Hepatotoxic
2.09198
Admet Unknown Alog P98
0
Molecular Surface Area
275.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.291
Admet Ext Ppb Applicability#Md
9.73154
Fda Maximum Daily Dose (Fdamdd)
0.376
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2582
Admet Ext Ppb Applicability#Mdpvalue
0.953538
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
10.456
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013546
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.030189
Quantitative Estimate Of Drug Likeness（Qed）
0.556