Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51420
- Core Entity Id
- 94431
- Source Entity Count
- 1
- Preferred Name
- 11-hydroxycanthin-6-one
- Name En
- Pubchem Id
- 337601
- Smiles Canonical
- O=c1ccc2nccc3c4c(O)cccc4n1c23
- Molecular Formula
- C14H8N2O2
- Molecular Weight
- 236.2260
- Inchikey
- IZNXKZBIIFOWPU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.6510
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 55.1200
- Molecular Volume
- 163.9500
- Alogp
- 2.6510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11-hydroxycanthin-6-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11-hydroxycanthin-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Brucea javanica
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.
鸦胆子Brucea javanica2.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
TCMBANKIN038943
Etcm Ingredient
11-hydroxycanthin-6-one
Itcmdb Generated
ITX-INGREDIENT-1D9CBF74B16FITX-INGREDIENT-BF6799EBDD30
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72548
Jx
2.35179
Jy
2.43511
Bic
0.75556
Cic
0.44444
Phi
1.62206
Sic
0.89341
Log D
2.805
Sc 0
18
Sc 1
21
Sc 2
32
Alog P
2.651
Chi 0
12.2757
Chi 1
8.77085
Chi 2
8.21356
Pmi X
114.488
Energy
60.25
Sc 3 C
8
Sc 3 P
49
Smiles
c1([H])c(O[H])c(c2c(c(nc([H])c2[H])C([H])=C([H])C3=O)n34)c4c([H])c1[H]
Zagreb
106
37 Flag
37
Chi 3 C
1.24357
Chi 3 P
7.58255
Chi V 0
9.29134
Chi V 1
5.60706
Chi V 2
4.2706
C Count
14
Kappa 1
11.7959
Kappa 2
4.25
Kappa 3
1.59933
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
66.636
Chi 3 Ch
0
Dipole X
-3.71945
Dipole Y
1.17059
Dipole Z
0.00078
Iac Mean
1.5734
Is Chiral
0
Tcm Name
鸦胆子
Admet Bbb
-0.201
Chi V 3 C
0.49282
Chi V 3 P
3.31104
Es Sum D O
11.914
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
1
Iac Total
40.9085
Jurs Rasa
0.69277
Jurs Rncg
0.27471
Jurs Rncs
11.5971
Jurs Rpcg
0.39879
Jurs Rpcs
3.46752
Jurs Rpsa
0.30722
Jurs Sasa
372.345
Jurs Tasa
257.95
Jurs Tpsa
114.395
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
65.1516
Shadow Xz
28.3013
Shadow Yz
25.4664
Shadow Nu
3.01499
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/11-hydroxycanthin-6-one.mol2
Reference
4556
Chi V 3 Ch
0
Dipole Mag
3.8993
Es Sum Aa N
8.645
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.97
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.55785
Kappa 2 Am
3.05478
Kappa 3 Am
1.0614
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.386
Es Sum Aa Nh
0
Es Sum Aaa C
2.314
Es Sum Aas C
0.762
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.033
Es Sum Dss C
-0.361
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
-135.166
Jurs Dpsa 3
43.3776
Jurs Fnsa 1
0.6815
Jurs Fnsa 2
-0.89359
Jurs Fnsa 3
-0.10136
Jurs Fpsa 1
0.31849
Jurs Fpsa 2
0.19739
Jurs Fpsa 3
0.01513
Jurs Pnsa 1
253.756
Jurs Pnsa 2
-332.722
Jurs Pnsa 3
-37.7404
Jurs Ppsa 1
118.589
Jurs Ppsa 3
5.63725
Jurs Wnsa 1
94.4846
Jurs Wnsa 2
-123.887
Jurs Wnsa 3
-14.0524
Jurs Wpsa 1
44.1561
Jurs Wpsa 3
2.099
Num Pi Bonds
0
Tcm Name En
Brucea javanica
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
54.725
Es Count Aa N
2
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
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
4
Num H Donors
1
Admet Alog P98
2.651
Admet Ext Ppb
0.041884
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
19
Organic Count
18
Rad Of Gyration
2.53937
Shadow Xyfrac
0.68003
Shadow Xzfrac
0.81196
Shadow Yzfrac
0.80141
Strain Energy
31.54
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
236.059
Molecular Sasa
396.795
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2513
Shadow Ylength
9.34582
Shadow Zlength
3.40009
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Molecular Savol
358.485
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.93808
Admet Solubility
-4.218
Minimized Energy
28.71
Molecular Weight
236.060
Molecular Volume
163.95
Molecular Weight
236.226
Num Macro Chains
0
Molecular Formula
C14H8N2O2
Molecular Formula
C14H8N2O2
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
18
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
107.443
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.401
Admet Ext Hepatotoxic
-0.565798
Admet Unknown Alog P98
0
Molecular Surface Area
213.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.27
Admet Ext Ppb Applicability#Md
14.0782
Fda Maximum Daily Dose (Fdamdd)
0.921
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2786
Admet Ext Ppb Applicability#Mdpvalue
7.3e-05
Molecular Fractional Polar Surface Area
0.258
Admet Ext Hepatotoxic Applicability#Md
10.9677
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006865
Quantitative Estimate Of Drug Likeness（Qed）
0.505