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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23407
- Core Entity Id
- 29201
- Source Entity Count
- 1
- Preferred Name
- Juzunal
- Name En
- Pubchem Id
- 5318738
- Smiles Canonical
- COC1=C2C(=CC(=C1C=O)O)C(=O)C3=C(C2=O)C=CC=C3O
- Molecular Formula
- C16H10O6
- Molecular Weight
- 298.2500
- Inchikey
- QHNQRUVIUVPRGL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10O6/c1-22-16-9(6-17)11(19)5-8-13(16)14(20)7-3-2-4-10(18)12(7)15(8)21/h2-6,18-19H,1H3
- Isomeric Smiles
- COC1=C2C(=CC(=C1C=O)O)C(=O)C3=C(C2=O)C=CC=C3O
- Cas Id
- Ob Score
- Mol Logp
- 1.6943
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6980
- Polar Surface Area
- 100.9000
- Molecular Volume
- 213.0000
- Alogp
- 2.0670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Juzunal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Juzunal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Juzunal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juzunal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
juzunal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dihydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX8M
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16226525
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226525
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16226525
Role
alias
Source
itcmdb_public
Preferred
No
Name
虎刺
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU CI;Damnacanthus major
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Damnacanthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-dihydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehydeAC1NSX8MSCHEMBL16226525虎刺HU CI;Damnacanthus majorIndian Damnacanthus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031698
Npass
NPC121595
Tcmid
11987
Sym Map
SMIT16137
Pub Chem
5318738
Tcmbank
TCMBANKIN021808TCMBANKIN050795
Etcm Ingredient
Juzunal
Itcmdb Generated
ITX-INGREDIENT-6E847B03C96CITX-INGREDIENT-5305E7261922
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82306
Jx
2.34465
Jy
2.44681
Bic
0.75788
Cic
0.63636
Phi
3.21544
Sic
0.85729
Log D
1.919
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
2.067
Chi 0
16.0161
Chi 1
10.5064
Chi 2
9.46602
In Ch I
InChI=1S/C16H10O6/c1-22-16-9(6-17)11(19)5-8-13(16)14(20)7-3-2-4-10(18)12(7)15(8)21/h2-6,18-19H,1H3
Mol Wt
298.25
Pmi X
137.466
Energy
44.8
Sc 3 C
10
Sc 3 P
54
Smiles
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=C(C2=O)C=CC=C3O
Zagreb
120
Chi 3 C
1.62285
Chi 3 P
8.76969
Chi V 0
11.4142
Chi V 1
6.31357
Chi V 2
4.74097
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
2.60631
Mol Log P
1.6943
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.593
Chi 3 Ch
0
Dipole X
2.00223
Dipole Y
-2.69727
Dipole Z
0.00023
Iac Mean
1.47721
In Ch Ikey
QHNQRUVIUVPRGL-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
虎刺
Admet Bbb
-1.136
Chi V 3 C
0.62369
Chi V 3 P
3.60584
Es Sum D O
36.255
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
4
Hbd Count
2
Iac Total
47.2709
Jurs Rasa
0.58815
Jurs Rncg
0.17134
Jurs Rncs
6.71927
Jurs Rpcg
0.17294
Jurs Rpcs
1.29491
Jurs Rpsa
0.41184
Jurs Sasa
442.272
Jurs Tasa
260.124
Jurs Tpsa
182.148
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
81.9349
Shadow Xz
36.8483
Shadow Yz
23.8823
Shadow Nu
3.85588
Tcm Name2
HU CI;Damnacanthus major
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4640.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
3.35919
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
19.706
Es Sum Ss O
5.052
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.275
Kappa 2 Am
4.95551
Kappa 3 Am
1.8614
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
5.186
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.448
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.351
Es Sum Dss C
-1.172
Es Sum S Ch3
1.233
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-147.127
Jurs Dpsa 3
76.1544
Jurs Fnsa 1
0.66633
Jurs Fnsa 2
-1.40049
Jurs Fnsa 3
-0.1436
Jurs Fpsa 1
0.33366
Jurs Fpsa 2
0.37977
Jurs Fpsa 3
0.02859
Jurs Pnsa 1
294.7
Jurs Pnsa 2
-619.394
Jurs Pnsa 3
-63.5098
Jurs Ppsa 1
147.573
Jurs Ppsa 3
12.6446
Jurs Wnsa 1
130.337
Jurs Wnsa 2
-273.941
Jurs Wnsa 3
-28.0886
Jurs Wpsa 1
65.2672
Jurs Wpsa 3
5.59237
Num Pi Bonds
0
Tcm Name En
Indian Damnacanthus
Admet Psa 2 D
102.463
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
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
6
Num H Donors
2
Admet Alog P98
2.067
Admet Ext Ppb
-3.0821
Drug Likeness
0.698
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
1
Es Count Dss C
2
Es Count S Ch3
1
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
3.21426
Shadow Xyfrac
0.7074
Shadow Xzfrac
0.82659
Shadow Yzfrac
0.79506
Strain Energy
39.44
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
298.048
Molecular Sasa
455.424
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1106
Shadow Ylength
8.83438
Shadow Zlength
3.40016
Admet Bbb Level
3
Isomeric Smiles
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=C(C2=O)C=CC=C3O
Molecular Savol
410.561
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.72786
Admet Solubility
-3.257
Canonical Smiles
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=C(C2=O)C=CC=C3O
Herb Alias Names
SCHEMBL16226525
Minimized Energy
5.36
Molecular Weight
298.050
Molecular Volume
213
Molecular Weight
298.25 g/mol
Molecule Formula
C16H10O6
Num Macro Chains
0
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
174.203
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.417
Admet Ext Hepatotoxic
0.96583
Admet Unknown Alog P98
0
Molecular Surface Area
278.51
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
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
100.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.382
Admet Ext Ppb Applicability#Md
10.2281
Fda Maximum Daily Dose (Fdamdd)
0.239
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.991
Admet Ext Ppb Applicability#Mdpvalue
0.84048
Molecular Fractional Polar Surface Area
0.362
Admet Ext Hepatotoxic Applicability#Md
9.6365
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.183702
Quantitative Estimate Of Drug Likeness（Qed）
0.698