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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14757
- Core Entity Id
- 19567
- Source Entity Count
- 1
- Preferred Name
- Clausine e
- Name En
- Pubchem Id
- 5315951
- Smiles Canonical
- COC(=O)C1=CC2=C(C(=C1)O)NC3=CC=CC=C32
- Molecular Formula
- C14H11NO3
- Molecular Weight
- 241.2460
- Inchikey
- ZWPODTIRGFOENJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H11NO3/c1-18-14(17)8-6-10-9-4-2-3-5-11(9)15-13(10)12(16)7-8/h2-7,15-16H,1H3
- Isomeric Smiles
- COC(=O)C1=CC2=C(C(=C1)O)NC3=CC=CC=C32
- Cas Id
- Ob Score
- Mol Logp
- 2.8133
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6440
- Polar Surface Area
- 62.3200
- Molecular Volume
- 178.7000
- Alogp
- 2.9360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clausine E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clausine e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clausine e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clausine e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
182261-83-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
182261-83-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Carbazole-3-carboxylic acid, 1-hydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Carbazole-3-carboxylic acid, 1-hydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763681
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763681
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50417867
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50417867
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69930
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69930
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL235934
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL235934
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7406
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7406
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10340
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10340
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1-hydroxy-9H-carbazole-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1-hydroxy-9H-carbazole-3-carboxylate
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.
182261-83-29H-Carbazole-3-carboxylic acid, 1-hydroxy-, methyl esterAKOS040763681BDBM50417867CHEBI:69930CHEMBL235934FS-7406HY-N10340methyl 1-hydroxy-9H-carbazole-3-carboxylate山黄皮SHAN HUANG PIHoIIowed Wampee
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021045
Npass
NPC118228
Tcmid
3795
Pub Chem
5315951
Tcmbank
TCMBANKIN026284TCMBANKIN051225
Etcm Ingredient
Clausine E
Itcmdb Generated
ITX-INGREDIENT-17147E04E4C4ITX-INGREDIENT-41ECE39BFEFB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83659
Jx
2.33944
Jy
2.42291
Bic
0.79385
Cic
0.33333
Phi
2.39735
Sic
0.92006
Log D
2.799
Sc 0
18
Sc 1
20
Sc 2
29
Alog P
2.936
Chi 0
12.6983
Chi 1
8.7027
Chi 2
7.8661
In Ch I
InChI=1S/C14H11NO3/c1-18-14(17)8-6-10-9-4-2-3-5-11(9)15-13(10)12(16)7-8/h2-7,15-16H,1H3
Mol Wt
241.246
Pmi X
86.7525
Energy
54.3
Sc 3 C
7
Sc 3 P
41
Smiles
COC(=O)C1=CC2=C(C(=C1)O)NC3=CC=CC=C32
Zagreb
98
Chi 3 C
1.21298
Chi 3 P
7.07171
Chi V 0
9.72781
Chi V 1
5.52215
Chi V 2
4.08009
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.28435
Mol Log P
2.813300000000001
Sc 3 Ch
0
Alog P Mr
66.693
Chi 3 Ch
0
Dipole X
0.04489
Dipole Y
-5.75006
Dipole Z
-0.00078
Iac Mean
1.54378
In Ch Ikey
ZWPODTIRGFOENJ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山黄皮
Admet Bbb
-0.229
Chi V 3 C
0.46855
Chi V 3 P
3.01554
Es Sum D O
11.523
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
0.67473
Jurs Rncg
0.24513
Jurs Rncs
12.3448
Jurs Rpcg
0.51283
Jurs Rpcs
4.3352
Jurs Rpsa
0.32526
Jurs Sasa
408.79
Jurs Tasa
275.823
Jurs Tpsa
132.967
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
68.5573
Shadow Xz
37.9992
Shadow Yz
23.1044
Shadow Nu
3.95861
Tcm Name2
SHAN HUANG PI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1498.mol2
Reference
703
Chi V 3 Ch
0
Dipole Mag
5.75023
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
9.958
Es Sum Ss O
4.668
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
10.817
Es Sum Aa Nh
3.128
Es Sum Aaa C
3.327
Es Sum Aas C
0.385
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.461
Es Sum S Ch3
1.318
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-187.069
Jurs Dpsa 3
53.6639
Jurs Fnsa 1
0.7288
Jurs Fnsa 2
-1.06794
Jurs Fnsa 3
-0.1141
Jurs Fpsa 1
0.27119
Jurs Fpsa 2
0.15467
Jurs Fpsa 3
0.01718
Jurs Pnsa 1
297.929
Jurs Pnsa 2
-436.56
Jurs Pnsa 3
-46.6394
Jurs Ppsa 1
110.861
Jurs Ppsa 3
7.02444
Jurs Wnsa 1
121.79
Jurs Wnsa 2
-178.461
Jurs Wnsa 3
-19.0657
Jurs Wpsa 1
45.3186
Jurs Wpsa 3
2.87152
Num Pi Bonds
0
Tcm Name En
HoIIowed 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
2.936
Admet Ext Ppb
1.07373
Drug Likeness
0.644
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
1
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
3.05913
Shadow Xyfrac
0.59057
Shadow Xzfrac
0.83006
Shadow Yzfrac
0.78787
Strain Energy
32.1
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
410.995
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4618
Shadow Ylength
8.62336
Shadow Zlength
3.40063
Admet Bbb Level
2
Isomeric Smiles
COC(=O)C1=CC2=C(C(=C1)O)NC3=CC=CC=C32
Molecular Savol
365.651
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.18317
Admet Solubility
-4.135
Canonical Smiles
COC(=O)C1=CC2=C(C(=C1)O)NC3=CC=CC=C32
Herb Alias Names
182261-83-2methyl 1-hydroxy-9H-carbazole-3-carboxylateCHEBI:699309H-Carbazole-3-carboxylic acid, 1-hydroxy-, methyl esterCHEMBL235934BDBM50417867HY-N10340AKOS040763681FS-7406
Minimized Energy
22.2
Molecular Weight
241.070
Molecular Volume
178.7
Molecular Weight
241.24 g/mol
Num Macro Chains
0
Molecular Formula
C14H11NO3
Molecular Formula
C14H11NO3
Molecular Formula
C14H11NO3
Num Rotatable Bonds
1
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
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.395
Admet Ext Hepatotoxic
-0.102925
Admet Unknown Alog P98
0
Molecular Surface Area
234.98
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
62.32
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.258
Admet Ext Ppb Applicability#Md
11.908
Fda Maximum Daily Dose (Fdamdd)
0.270
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.3858
Admet Ext Ppb Applicability#Mdpvalue
0.115622
Molecular Fractional Polar Surface Area
0.265
Admet Ext Hepatotoxic Applicability#Md
12.5822
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.644