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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1962
- Core Entity Id
- 5370
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxy-3-formyl-7-methoxycarbazole
- Name En
- Pubchem Id
- 189687
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)O
- Molecular Formula
- C14H11NO3
- Molecular Weight
- 241.2460
- Inchikey
- JLWFCPLXNANORV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H11NO3/c1-18-9-2-3-10-11-4-8(7-16)14(17)6-13(11)15-12(10)5-9/h2-7,15,17H,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)O
- Cas Id
- 119736-83-3
- Ob Score
- 83.0840
- Mol Logp
- 2.8478
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6780
- Polar Surface Area
- 62.3100
- Molecular Volume
- 176.3000
- Alogp
- 2.8240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hydroxy-3-Formyl-7-Methoxycarbazole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Hydroxy-3-formyl-7-methoxycarbazole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Hydroxy-3-formyl-7-methoxycarbazole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-3-formyl-7-methoxycarbazole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hydroxy-3-formyl-7-methoxycarbazole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
119736-83-3
Role
alias
Source
TCMBank
Preferred
No
Name
119736-83-3
Role
alias
Source
HERB_v2
Preferred
No
Name
119736-83-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-3-formyl-7-methoxycarbazole
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-7-methoxy-9H-carbazole-3-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Carbazole-3-carboxaldehyde,2-hydroxy-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4P33
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6QGL
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20cgby
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-166557
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228989
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228989
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463264
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463264
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL463264
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK4B1471
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID2075057
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID2075057
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30152566
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30152566
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30152566
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-26567
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-26567
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.
119736-83-32-Hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde2-hydroxy-7-methoxy-9H-carbazole-3-carboxaldehyde9H-Carbazole-3-carboxaldehyde,2-hydroxy-7-methoxy-AC1L4P33AC1Q6QGLACMC-20cgbyAIDS-166557CHEBI:228989CHEMBL463264CTK4B1471DTXCID2075057DTXSID30152566GLXC-26567山黄皮SHAN HUANG PIHollowed Wampee
Cross References
Trusted external identifiers retained for this final record.
Cas
119736-83-3
Herb
HBIN005741
Npass
NPC247803
Tcmid
10125
Tcmsp
MOL003988
Sym Map
SMIT00957
Pub Chem
189687
Tcmbank
TCMBANKIN027031TCMBANKIN052447
Etcm Ingredient
2-Hydroxy-3-formyl-7-methoxycarbazole
Itcmdb Generated
ITX-INGREDIENT-94EE42C6CFAAITX-INGREDIENT-AC7A5E014763
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68354
Jx
2.33609
Jy
2.416
Bic
0.76218
Cic
0.48638
Phi
2.39735
Sic
0.88335
Log D
2.82
Sc 0
18
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
2.824
Chi 0
12.6983
Chi 1
8.72387
Chi 2
7.78791
In Ch I
InChI=1S/C14H11NO3/c1-18-9-2-3-10-11-4-8(7-16)14(17)6-13(11)15-12(10)5-9/h2-7,15,17H,1H3
Mol Wt
241.246
Pmi X
49.3069
Cas Id
119736-83-3
Energy
55.23
Sc 3 C
7
Sc 3 P
41
Smiles
COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)O
Zagreb
98
Chi 3 C
1.21199
Chi 3 P
7.06668
Chi V 0
9.72781
Chi V 1
5.50309
Chi V 2
4.11097
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.28435
Mol Log P
2.847800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.22
Chi 3 Ch
0
Dipole X
1.71215
Dipole Y
-1.98184
Dipole Z
-0.00043
Iac Mean
1.54378
In Ch Ikey
JLWFCPLXNANORV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
83.08483.0844979683.084498
Suppress
0
Tcm Name
山黄皮
Admet Bbb
-0.264
Chi V 3 C
0.50459
Chi V 3 P
3.08004
Es Sum D O
10.839
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
2
Hbd Count
2
Iac Total
44.7698
Jurs Rasa
0.68322
Jurs Rncg
0.25524
Jurs Rncs
10.0097
Jurs Rpcg
0.3293
Jurs Rpcs
11.5325
Jurs Rpsa
0.31677
Jurs Sasa
406.183
Jurs Tasa
277.514
Jurs Tpsa
128.669
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
67.8716
Shadow Xz
39.4517
Shadow Yz
17.9408
Shadow Nu
4.12993
Tcm Name2
SHAN HUANG PI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/4056.mol2
Reference
1065, 1073, 5367
Chi V 3 Ch
0
Dipole Mag
2.61899
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
9.658
Es Sum Ss O
5.161
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9512
Kappa 2 Am
3.94043
Kappa 3 Am
1.62755
Num Hdonors
2
Num Chains
3
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
8.919
Es Sum Aa Nh
3.188
Es Sum Aaa C
3.606
Es Sum Aas C
1.031
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.649
Es Sum Dss C
0
Es Sum S Ch3
1.611
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-122.631
Jurs Dpsa 3
54.5693
Jurs Fnsa 1
0.65095
Jurs Fnsa 2
-0.91839
Jurs Fnsa 3
-0.11031
Jurs Fpsa 1
0.34904
Jurs Fpsa 2
0.16133
Jurs Fpsa 3
0.02404
Jurs Pnsa 1
264.407
Jurs Pnsa 2
-373.032
Jurs Pnsa 3
-44.8023
Jurs Ppsa 1
141.776
Jurs Ppsa 3
9.76704
Jurs Wnsa 1
107.397
Jurs Wnsa 2
-151.519
Jurs Wnsa 3
-18.1979
Jurs Wpsa 1
57.5869
Jurs Wpsa 3
3.9672
Num Pi Bonds
0
Tcm Name En
Hollowed Wampee
Admet Psa 2 D
62.101
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
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
4
Num H Donors
2
Admet Alog P98
2.824
Admet Ext Ppb
2.43458
Drug Likeness
0.678
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
3
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
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
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.90408
Shadow Xyfrac
0.70663
Shadow Xzfrac
0.82629
Shadow Yzfrac
0.77142
Strain Energy
32.71
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
241.074
Molecular Sasa
413.247
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0423
Shadow Ylength
6.83993
Shadow Zlength
3.40012
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)O
Molecular Savol
368.529
Molecule Weight
241.26
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.13059
Admet Solubility
-4.077
Canonical Smiles
COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)O
Herb Alias Names
2-Hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde119736-83-3DTXSID30152566CHEMBL463264DTXCID2075057CHEBI:228989GLXC-26567
Minimized Energy
22.52
Molecular Weight
241.070
Molecular Volume
176.3
Molecular Weight
241.24
Molecule Formula
C14H11NO4
Num Macro Chains
0
Molecular Formula
C14H11NO3
Molecular Formula
C14H11NO3
Molecular Formula
C14H11NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
15
Num Aromatic Rings
3
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
2
Molecular Polar Sasa
106.344
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.437
Admet Ext Hepatotoxic
1.65217
Admet Unknown Alog P98
0
Molecular Surface Area
235.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
62.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.257
Admet Ext Ppb Applicability#Md
11.1532
Fda Maximum Daily Dose (Fdamdd)
0.939
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.9225
Admet Ext Ppb Applicability#Mdpvalue
0.407875
Molecular Fractional Polar Surface Area
0.264
Admet Ext Hepatotoxic Applicability#Md
11.8963
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000246
Quantitative Estimate Of Drug Likeness（Qed）
0.678