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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25721
- Core Entity Id
- 31785
- Source Entity Count
- 1
- Preferred Name
- Mukonal
- Name En
- Pubchem Id
- 504068
- Smiles Canonical
- C1=CC=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O
- Molecular Formula
- C13H9NO2
- Molecular Weight
- 211.2200
- Inchikey
- NEAHWGSQUXSRNW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13(8)16/h1-7,14,16H
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8392
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6080
- Polar Surface Area
- 53.0900
- Molecular Volume
- 151.9400
- Alogp
- 2.8400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mukonal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mukonal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mukonal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mukonal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Hydroxy-9H-carbazole-3-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-9H-carbazole-3-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-9H-carbazole-3-carboxaldehyde, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-9H-carbazole-3-carboxaldehyde, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3-formylcarbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-3-formylcarbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
20323-67-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20323-67-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172452
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172452
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1077147
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1077147
Role
alias
Source
itcmdb_public
Preferred
No
Name
山黄皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN HUANG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hollowed Wampee
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Hydroxy-9H-carbazole-3-carbaldehyde2-Hydroxy-9H-carbazole-3-carboxaldehyde, 9CI2-hydroxy-3-formylcarbazole20323-67-5CHEBI:172452CHEMBL1077147山黄皮SHAN HUANG PIHollowed Wampee
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035869
Npass
NPC210828
Tcmid
15019
Pub Chem
504068
Tcmbank
TCMBANKIN023523TCMBANKIN052448
Etcm Ingredient
Mukonal
Itcmdb Generated
ITX-INGREDIENT-37E5C54AC4C4ITX-INGREDIENT-FFFD81785A1C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.375
Jx
2.4708
Jy
2.53116
Bic
0.71384
Cic
0.625
Phi
1.8144
Sic
0.84375
Log D
2.159
Sc 0
16
Sc 1
18
Sc 2
26
Alog P
2.84
Chi 0
11.121
Chi 1
7.79202
Chi 2
6.98504
In Ch I
InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13(8)16/h1-7,14,16H
Mol Wt
211.22
Pmi X
47.7039
Energy
55.28
Sc 3 C
6
Sc 3 P
37
Smiles
C1=CC=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O
Zagreb
88
Chi 3 C
1.00786
Chi 3 P
6.30737
Chi V 0
8.39691
Chi V 1
4.98003
Chi V 2
3.74504
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.86121
Mol Log P
2.839200000000001
Sc 3 Ch
0
Alog P Mr
61.757
Chi 3 Ch
0
Dipole X
0.56876
Dipole Y
-2.76492
Dipole Z
0.0003
Iac Mean
1.49845
In Ch Ikey
NEAHWGSQUXSRNW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山黄皮
Admet Bbb
-0.117
Chi V 3 C
0.43655
Chi V 3 P
2.78037
Es Sum D O
10.758
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
2
Iac Total
37.4614
Jurs Rasa
0.70948
Jurs Rncg
0.3037
Jurs Rncs
12.3005
Jurs Rpcg
0.44631
Jurs Rpcs
15.8463
Jurs Rpsa
0.29051
Jurs Sasa
366.975
Jurs Tasa
260.365
Jurs Tpsa
106.61
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
60.0172
Shadow Xz
33.4274
Shadow Yz
17.8661
Shadow Nu
3.52449
Tcm Name2
SHAN HUANG PI
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/6019.mol2
Reference
703, 5367
Chi V 3 Ch
0
Dipole Mag
2.8228
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
9.582
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.12178
Kappa 2 Am
3.18254
Kappa 3 Am
1.25958
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.128
Es Sum Aa Nh
3.194
Es Sum Aaa C
3.847
Es Sum Aas C
0.325
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.663
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
Jurs Dpsa 1
-220.128
Jurs Dpsa 3
48.4574
Jurs Fnsa 1
0.79992
Jurs Fnsa 2
-0.94849
Jurs Fnsa 3
-0.11385
Jurs Fpsa 1
0.20007
Jurs Fpsa 2
0.06823
Jurs Fpsa 3
0.0182
Jurs Pnsa 1
293.551
Jurs Pnsa 2
-348.07
Jurs Pnsa 3
-41.7772
Jurs Ppsa 1
73.424
Jurs Ppsa 3
6.6802
Jurs Wnsa 1
107.726
Jurs Wnsa 2
-127.733
Jurs Wnsa 3
-15.3312
Jurs Wpsa 1
26.9448
Jurs Wpsa 3
2.45147
Num Pi Bonds
0
Tcm Name En
Hollowed Wampee
Admet Psa 2 D
53.171
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
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
3
Num H Donors
2
Admet Alog P98
2.84
Admet Ext Ppb
1.51675
Drug Likeness
0.608
Es Count Aa Ch
6
Es Count Aa Nh
1
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
1
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.80042
Shadow Xyfrac
0.74754
Shadow Xzfrac
0.82037
Shadow Yzfrac
0.78431
Strain Energy
32.43
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
211.063
Molecular Sasa
377.061
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9838
Shadow Ylength
6.69948
Shadow Zlength
3.40014
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O
Molecular Savol
337.711
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.0528
Admet Solubility
-3.913
Canonical Smiles
C1=CC=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O
Herb Alias Names
2-Hydroxy-9H-carbazole-3-carbaldehyde20323-67-52-hydroxy-3-formylcarbazole2-Hydroxy-9H-carbazole-3-carboxaldehyde, 9CICHEMBL1077147CHEBI:172452
Minimized Energy
22.85
Molecular Weight
211.060
Molecular Volume
151.94
Molecular Weight
211.22 g/mol
Num Macro Chains
0
Molecular Formula
C13H9NO2
Molecular Formula
C13H9NO2
Molecular Formula
C13H9NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
100.313
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.346
Admet Ext Hepatotoxic
1.62072
Admet Unknown Alog P98
0
Molecular Surface Area
200.29
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
3
Molecular Polar Surface Area
53.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.266
Admet Ext Ppb Applicability#Md
12.2994
Fda Maximum Daily Dose (Fdamdd)
0.918
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5429
Admet Ext Ppb Applicability#Mdpvalue
0.046056
Molecular Fractional Polar Surface Area
0.265
Admet Ext Hepatotoxic Applicability#Md
11.2179
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003029
Quantitative Estimate Of Drug Likeness（Qed）
0.608