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Herb: 3Ingredient: 1Target: 6Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39394
- Core Entity Id
- 73189
- Source Entity Count
- 1
- Preferred Name
- 1-carboethoxy-beta-carboline
- Name En
- Pubchem Id
- 11701473
- Smiles Canonical
- CCOC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
- Molecular Formula
- C14H12N2O2
- Molecular Weight
- 240.2620
- Inchikey
- CFXOOHNXLDSCHT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3
- Isomeric Smiles
- CCOC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
- Cas Id
- Ob Score
- Mol Logp
- 2.8928
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7010
- Polar Surface Area
- 54.9800
- Molecular Volume
- 183.1600
- Alogp
- 2.8050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Carboethoxy-Beta-Carboline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Carboethoxy-beta-carboline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-carboethoxy-beta-carboline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-carboethoxy-beta-carboline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-carboethoxy-beta-carboline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(Ethoxycarbonyl)-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Ethoxycarbonyl-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
1-carboethoxy-β-carboline
Role
alias
Source
TCMBank
Preferred
No
Name
72755-19-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
72755-19-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CFXOOHNXLDSCHT-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CFXOOHNXLDSCHT-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3401839
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3401839
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kumujian A
Role
alias
Source
HERB_v2
Preferred
No
Name
Kumujian A
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-23404
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-23404
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL594486
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL594486
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl 9H-pyrido[3,4-b]indole-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl 9H-pyrido[3,4-b]indole-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
远志;苦树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN ZHI;KU SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thinleaf Milkwort ;Indian Quassiawood Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(Ethoxycarbonyl)-beta-carboline1-Ethoxycarbonyl-beta-carboline1-carboethoxy-β-carboline72755-19-2CFXOOHNXLDSCHT-UHFFFAOYSA-NCHEMBL3401839Kumujian AMS-23404SCHEMBL594486ethyl 9H-pyrido[3,4-b]indole-1-carboxylate远志;苦树皮YUAN ZHI;KU SHU PIThinleaf Milkwort ;Indian Quassiawood Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002435
Npass
NPC123839
Tcmid
307343156
Sym Map
SMIT20204
Pub Chem
11701473
Tcmbank
TCMBANKIN017277TCMBANKIN051206
Etcm Ingredient
1-Carboethoxy-beta-carboline
Itcmdb Generated
ITX-INGREDIENT-78E0A72E6466ITX-INGREDIENT-C9AE8E7F96D6ITX-INGREDIENT-297F38A45CB7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53049
Jx
2.23675
Jy
2.32799
Bic
0.73051
Cic
0.63943
Phi
2.5695
Sic
0.84665
Log D
2.804
Sc 0
18
Sc 1
20
Sc 2
28
Type
Other ingredients
Alog P
2.805
Chi 0
12.5352
Chi 1
8.80886
Chi 2
7.63251
In Ch I
InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3
Mol Wt
240.262
Pmi X
69.005
Energy
54.41
Sc 3 C
6
Sc 3 P
40
Smiles
CCOC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Zagreb
96
Chi 3 C
0.9467
Chi 3 P
6.74244
Chi V 0
9.93491
Chi V 1
5.83519
Chi V 2
3.97317
Kappa 1
13.005
Kappa 2
5.55102
Kappa 3
2.4
Mol Log P
2.892800000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
67.218
Chi 3 Ch
0
Dipole X
-3.03549
Dipole Y
-1.76191
Dipole Z
0.00108
Iac Mean
1.5628
In Ch Ikey
CFXOOHNXLDSCHT-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
远志;苦树皮
Admet Bbb
-0.118
Chi V 3 C
0.37657
Chi V 3 P
2.89666
Es Sum D O
11.83
Es Sum T N
0
E Adj Equ
233.696
E Adj Mag
325.212
Hba Count
3
Hbd Count
1
Iac Total
46.8842
Jurs Rasa
0.80024
Jurs Rncg
0.22748
Jurs Rncs
2.9736
Jurs Rpcg
0.48683
Jurs Rpcs
4.58579
Jurs Rpsa
0.19975
Jurs Sasa
412.882
Jurs Tasa
330.408
Jurs Tpsa
82.4744
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
69.3925
Shadow Xz
39.8241
Shadow Yz
22.1325
Shadow Nu
4.11527
Tcm Name2
YUAN ZHI;KU SHU PI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1177.mol2
Reference
12, 538
Chi V 3 Ch
0
Dipole Mag
3.50977
Es Sum Aa N
4.114
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.01
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.923
Kappa 2 Am
4.23428
Kappa 3 Am
1.70602
Num Hdonors
1
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
11.452
Es Sum Aa Nh
3.222
Es Sum Aaa C
3.798
Es Sum Aas C
0.338
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.394
Es Sum S Ch3
1.78
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-198.89
Jurs Dpsa 3
37.8067
Jurs Fnsa 1
0.74085
Jurs Fnsa 2
-1.01324
Jurs Fnsa 3
-0.07399
Jurs Fpsa 1
0.25914
Jurs Fpsa 2
0.16665
Jurs Fpsa 3
0.01758
Jurs Pnsa 1
305.886
Jurs Pnsa 2
-418.348
Jurs Pnsa 3
-30.546
Jurs Ppsa 1
106.996
Jurs Ppsa 3
7.26071
Jurs Wnsa 1
126.295
Jurs Wnsa 2
-172.729
Jurs Wnsa 3
-12.6119
Jurs Wpsa 1
44.1768
Jurs Wpsa 3
2.99782
Num Pi Bonds
0
Tcm Name En
Thinleaf Milkwort ;Indian Quassiawood Bark
Admet Psa 2 D
52.547
Es Count Aa N
1
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.344
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
1
Admet Alog P98
2.805
Admet Ext Ppb
-1.75763
Drug Likeness
0.701
Es Count Aa Ch
6
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
1
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
12
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
3.07478
Shadow Xyfrac
0.61114
Shadow Xzfrac
0.8365
Shadow Yzfrac
0.80216
Strain Energy
32.05
Es Count Ss Ch2
1
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
240.09
Molecular Sasa
422.469
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9971
Shadow Ylength
8.11199
Shadow Zlength
3.40125
Admet Bbb Level
2
Isomeric Smiles
CCOC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Molecular Savol
374.58
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.80032
Admet Solubility
-4.452
Canonical Smiles
CCOC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Herb Alias Names
1-Ethoxycarbonyl-beta-carboline72755-19-2Kumujian Aethyl 9H-pyrido[3,4-b]indole-1-carboxylate1-(Ethoxycarbonyl)-beta-carbolineSCHEMBL594486CHEMBL3401839CFXOOHNXLDSCHT-UHFFFAOYSA-NMS-23404
Minimized Energy
22.36
Molecular Weight
240.090
Molecular Volume
183.16
Molecular Weight
240.26 g/mol
Num Macro Chains
0
Molecular Formula
C14H12N2O2
Molecular Formula
C14H12N2O2
Molecular Formula
C14H12N2O2
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
3
Molecular Polar Sasa
85.0677
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.761
Admet Ext Hepatotoxic
-1.32375
Admet Unknown Alog P98
0
Molecular Surface Area
241.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
54.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.201
Admet Ext Ppb Applicability#Md
11.9273
Fda Maximum Daily Dose (Fdamdd)
0.829
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2844
Admet Ext Ppb Applicability#Mdpvalue
0.110961
Molecular Fractional Polar Surface Area
0.227
Admet Ext Hepatotoxic Applicability#Md
11.0054
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00158
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006093
Quantitative Estimate Of Drug Likeness（Qed）
0.701