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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1970
- Core Entity Id
- 5378
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxy-3-methylcarbazole
- Name En
- Pubchem Id
- 3459141
- Smiles Canonical
- CC1=CC2=C(C=C1O)NC3=CC=CC=C32
- Molecular Formula
- C13H11NO
- Molecular Weight
- 197.2370
- Inchikey
- ZLOJFAGTWDOURE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-12(10)7-13(8)15/h2-7,14-15H,1H3
- Isomeric Smiles
- CC1=CC2=C(C=C1O)NC3=CC=CC=C32
- Cas Id
- Ob Score
- Mol Logp
- 3.3351
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5690
- Polar Surface Area
- 36.0100
- Molecular Volume
- 154.6900
- Alogp
- 3.5670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hydroxy-3-methylcarbazole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hydroxy-3-methylcarbazole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-3-methylcarbazole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxy-3-methylcarbazole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Hydroxy-3-methyl-9H-carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-3-methyl-9H-carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
24224-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
24224-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-9H-carbazol-2-ol, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-9H-carbazol-2-ol, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-9H-carbazol-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-9H-carbazol-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Carbazol-2-ol, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Carbazol-2-ol, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:173544
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:173544
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1927325
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1927325
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50392684
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50392684
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10241710
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10241710
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
HoIIowed Wampee
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Hydroxy-3-methyl-9H-carbazole24224-30-43-Methyl-9H-carbazol-2-ol, 9CI3-methyl-9H-carbazol-2-ol9H-Carbazol-2-ol, 3-methyl-CHEBI:173544CHEMBL1927325DTXSID50392684SCHEMBL10241710山黄皮SHAN HUANG PIHoIIowed Wampee
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005750
Npass
NPC212535
Tcmid
10477
Pub Chem
3459141
Tcmbank
TCMBANKIN019368TCMBANKIN056147
Etcm Ingredient
2-Hydroxy-3-methylcarbazole
Itcmdb Generated
ITX-INGREDIENT-86A5D9A662F4ITX-INGREDIENT-6280767E3CC0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.97355
Jx
2.51973
Jy
2.5669
Bic
0.64436
Cic
0.93333
Phi
1.61188
Sic
0.7611
Log D
3.003
Sc 0
15
Sc 1
17
Sc 2
25
Alog P
3.567
Chi 0
10.4138
Chi 1
7.25402
Chi 2
6.79399
In Ch I
InChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-12(10)7-13(8)15/h2-7,14-15H,1H3
Mol Wt
197.237
Pmi X
42.0803
Energy
52.96
Sc 3 C
6
Sc 3 P
35
Smiles
CC1=CC2=C(C=C1O)NC3=CC=CC=C32
Zagreb
84
Chi 3 C
1.0769
Chi 3 P
6.0187
Chi V 0
8.41131
Chi V 1
4.95565
Chi V 2
3.85486
Kappa 1
10.173
Kappa 2
3.78559
Kappa 3
1.64571
Mol Log P
3.335120000000001
Sc 3 Ch
0
Alog P Mr
60.207
Chi 3 Ch
0
Dipole X
-0.36608
Dipole Y
0.27334
Dipole Z
0.0001
Iac Mean
1.38661
In Ch Ikey
ZLOJFAGTWDOURE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山黄皮
Admet Bbb
0.381
Chi V 3 C
0.49756
Chi V 3 P
2.82266
Es Sum D O
0
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
0
Hbd Count
2
Iac Total
36.052
Jurs Rasa
0.79328
Jurs Rncg
0.37795
Jurs Rncs
17.8994
Jurs Rpcg
0.55836
Jurs Rpcs
4.04582
Jurs Rpsa
0.20671
Jurs Sasa
355.006
Jurs Tasa
281.62
Jurs Tpsa
73.3861
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
57.4522
Shadow Xz
31.5962
Shadow Yz
18.8114
Shadow Nu
3.33814
Tcm Name2
SHAN HUANG PI
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4115.mol2
Reference
703
Chi V 3 Ch
0
Dipole Mag
0.45686
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
9.622
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.50366
Kappa 2 Am
2.84328
Kappa 3 Am
1.15155
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
0
Es Count T N
0
Es Sum Aa Ch
11.96
Es Sum Aa Nh
3.285
Es Sum Aaa C
4.466
Es Sum Aas C
1.251
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
Es Sum S Ch3
1.913
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-292.209
Jurs Dpsa 3
35.7772
Jurs Fnsa 1
0.91155
Jurs Fnsa 2
-0.86959
Jurs Fnsa 3
-0.09813
Jurs Fpsa 1
0.08844
Jurs Fpsa 2
0.01201
Jurs Fpsa 3
0.00265
Jurs Pnsa 1
323.607
Jurs Pnsa 2
-308.707
Jurs Pnsa 3
-34.8337
Jurs Ppsa 1
31.3984
Jurs Ppsa 3
0.9435
Jurs Wnsa 1
114.882
Jurs Wnsa 2
-109.593
Jurs Wnsa 3
-12.3662
Jurs Wpsa 1
11.1466
Jurs Wpsa 3
0.33495
Num Pi Bonds
0
Tcm Name En
HoIIowed Wampee
Admet Psa 2 D
35.87
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
2
Num H Donors
2
Admet Alog P98
3.567
Admet Ext Ppb
3.21326
Drug Likeness
0.569
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
0
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
1
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
15
Organic Count
15
Rad Of Gyration
2.53152
Shadow Xyfrac
0.71442
Shadow Xzfrac
0.81871
Shadow Yzfrac
0.78086
Strain Energy
30.21
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
197.084
Molecular Sasa
368.931
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3502
Shadow Ylength
7.0851
Shadow Zlength
3.40015
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C=C1O)NC3=CC=CC=C32
Molecular Savol
326.746
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.5959
Admet Solubility
-4.494
Canonical Smiles
CC1=CC2=C(C=C1O)NC3=CC=CC=C32
Herb Alias Names
3-methyl-9H-carbazol-2-ol24224-30-42-Hydroxy-3-methyl-9H-carbazoleCHEMBL1927325SCHEMBL102417109H-Carbazol-2-ol, 3-methyl-DTXSID50392684CHEBI:1735443-Methyl-9H-carbazol-2-ol, 9CI
Minimized Energy
22.75
Molecular Weight
197.080
Molecular Volume
154.69
Molecular Weight
197.23 g/mol
Num Macro Chains
0
Molecular Formula
C13H11NO
Molecular Formula
C13H11NO
Molecular Formula
C13H11NO
Num Rotatable Bonds
0
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
73.4737
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.758
Admet Ext Hepatotoxic
4.91752
Admet Unknown Alog P98
0
Molecular Surface Area
196.4
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
2
Molecular Polar Surface Area
36.01
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.199
Admet Ext Ppb Applicability#Md
10.2533
Fda Maximum Daily Dose (Fdamdd)
0.932
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5769
Admet Ext Ppb Applicability#Mdpvalue
0.832052
Molecular Fractional Polar Surface Area
0.183
Admet Ext Hepatotoxic Applicability#Md
10.6651
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.017014
Quantitative Estimate Of Drug Likeness（Qed）
0.569