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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23950
- Core Entity Id
- 29805
- Source Entity Count
- 1
- Preferred Name
- Kumujan b
- Name En
- Pubchem Id
- 597266
- Smiles Canonical
- COC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
- Molecular Formula
- C13H10N2O2
- Molecular Weight
- 226.2350
- Inchikey
- FRNCTTUBAHKEBZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3
- Isomeric Smiles
- COC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
- Cas Id
- 3464-66-2
- Ob Score
- 29.9360
- Mol Logp
- 2.5027
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6480
- Polar Surface Area
- 54.9800
- Molecular Volume
- 164.2900
- Alogp
- 2.4560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kumujan B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kumujan b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kumujan b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Methoxycarbonyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methoxycarbonyl-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methoxycarbonyl-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methoxycarbonyl-|A-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
3464-66-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3464-66-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrido(3,4-b)indole-1-carboxylic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Pyrido(3,4-b)indole-1-carboxylic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
A-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD03762822
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD03762822
Role
alias
Source
itcmdb_public
Preferred
No
Name
TOB-5
Role
alias
Source
HERB_v2
Preferred
No
Name
TOB-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 9H-pyrido[3,4-b]indole-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 9H-pyrido[3,4-b]indole-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Carbomethoxy-beta-carboline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
原齿苦木; 苦树皮; 马拉巴樗; 苦木; 狄氏乌檀; 远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN CHI KU MU; KU SHU PI; MA LA BA CHU; KU MU; DI SHI WU TAN; YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Crenate Quassiawood*; Indian Quassiawood Bark; HairyIeaf South AiIanthus; Indian Quassiawood; Diderriich Fatheadtree*; Thinleaf Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-methoxycarbonyl-beta-carboline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9H-$b-carboline-1-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
9H-pyrido[3,4-b]indole-1-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Carboline-1-carboxylic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 9H-pyrido(3,4-b)indole-1-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methoxycarbonyl-1-Methoxycarbonyl-beta-carboline1-Methoxycarbonyl-|A-carboline3464-66-29H-Pyrido(3,4-b)indole-1-carboxylic acid, methyl esterA-carbolineMFCD03762822TOB-5methyl 9H-pyrido[3,4-b]indole-1-carboxylate1-Carbomethoxy-beta-carboline原齿苦木; 苦树皮; 马拉巴樗; 苦木; 狄氏乌檀; 远志YUAN CHI KU MU; KU SHU PI; MA LA BA CHU; KU MU; DI SHI WU TAN; YUAN ZHICrenate Quassiawood*; Indian Quassiawood Bark; HairyIeaf South AiIanthus; Indian Quassiawood; Diderriich Fatheadtree*; Thinleaf Milkwort9H-$b-carboline-1-carboxylic acid methyl ester9H-pyrido[3,4-b]indole-1-carboxylic acid methyl esterCarboline-1-carboxylic acid, methyl esterMethyl 9H-pyrido(3,4-b)indole-1-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
3464-66-2
Herb
HBIN032352HBIN002436HBIN002712
Npass
NPC266249
Tcmid
307383158
Tcmsp
MOL006833
Sym Map
SMIT08388
Tcm Id
9171
Pub Chem
597266
Tcmbank
TCMBANKIN055342TCMBANKIN061416
Itcmdb Generated
ITX-INGREDIENT-258CA32EC7C3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41041
Jx
2.35947
Jy
2.45475
Bic
0.71327
Cic
0.67704
Phi
2.15947
Sic
0.83436
Log D
2.455
Sc 0
17
Sc 1
19
Sc 2
27
Type
Other ingredients
Alog P
2.456
Chi 0
11.8281
Chi 1
8.30886
Chi 2
7.25209
In Ch I
InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3
Mol Wt
226.235
Pmi X
67.7534
Cas Id
3464-66-2
Energy
54.57
Sc 3 C
6
Sc 3 P
39
Smiles
c1([H])c([H])c(c(c([H])c([H])nc2C(=O)OC([H])([H])[H])c2n3[H])c3c([H])c1[H]
Zagreb
92
Chi 3 C
0.9467
Chi 3 P
6.64238
Chi V 0
9.22781
Chi V 1
5.24766
Chi V 2
3.74428
Kappa 1
12.0554
Kappa 2
4.93827
Kappa 3
2.0618
Mol Log P
2.502700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
62.47
Chi 3 Ch
0
Dipole X
-3.42346
Dipole Y
-1.87658
Dipole Z
0.00114
Iac Mean
1.5947
In Ch Ikey
FRNCTTUBAHKEBZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.93629.93642943
Suppress
0
Tcm Name
原齿苦木; 苦树皮; 马拉巴樗; 苦木; 狄氏乌檀; 远志
Admet Bbb
-0.226
Chi V 3 C
0.37657
Chi V 3 P
2.80662
Es Sum D O
11.599
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
3
Hbd Count
1
Iac Total
43.057
Jurs Rasa
0.7731
Jurs Rncg
0.23625
Jurs Rncs
4.3034
Jurs Rpcg
0.49296
Jurs Rpcs
4.6435
Jurs Rpsa
0.22689
Jurs Sasa
385.2
Jurs Tasa
297.802
Jurs Tpsa
87.3987
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
64.2351
Shadow Xz
34.8601
Shadow Yz
21.6697
Shadow Nu
3.6685
Tcm Name2
YUAN CHI KU MU; KU SHU PI; MA LA BA CHU; KU MU; DI SHI WU TAN; YUAN ZHI
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/1181.mol2
Reference
12, 538, 661
Chi V 3 Ch
0
Dipole Mag
3.90404
Es Sum Aa N
4.067
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
4.718
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.98622
Kappa 2 Am
3.67617
Kappa 3 Am
1.41888
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
11.4
Es Sum Aa Nh
3.198
Es Sum Aaa C
3.77
Es Sum Aas C
0.32
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.429
Es Sum S Ch3
1.352
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-95.8521
Jurs Dpsa 3
38.006
Jurs Fnsa 1
0.62441
Jurs Fnsa 2
-0.83037
Jurs Fnsa 3
-0.07599
Jurs Fpsa 1
0.37558
Jurs Fpsa 2
0.23833
Jurs Fpsa 3
0.02268
Jurs Pnsa 1
240.526
Jurs Pnsa 2
-319.859
Jurs Pnsa 3
-29.2677
Jurs Ppsa 1
144.674
Jurs Ppsa 3
8.73834
Jurs Wnsa 1
92.6508
Jurs Wnsa 2
-123.21
Jurs Wnsa 3
-11.2739
Jurs Wpsa 1
55.7286
Jurs Wpsa 3
3.36601
Num Pi Bonds
0
Tcm Name En
Crenate Quassiawood*; Indian Quassiawood Bark; HairyIeaf South AiIanthus; Indian Quassiawood; Diderriich Fatheadtree*; Thinleaf Milkwort
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
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
2.456
Admet Ext Ppb
-1.00845
Drug Likeness
0.648
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
10
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.83585
Shadow Xyfrac
0.64642
Shadow Xzfrac
0.82186
Shadow Yzfrac
0.8
Strain Energy
32.05
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
226.074
Molecular Sasa
397.689
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4741
Shadow Ylength
7.96606
Shadow Zlength
3.4003
Admet Bbb Level
2
Isomeric Smiles
COC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Molecular Savol
354.068
Molecule Weight
226.25
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.34876
Admet Solubility
-4.197
Canonical Smiles
COC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Herb Alias Names
3464-66-2methyl 9H-pyrido[3,4-b]indole-1-carboxylate1-Methoxycarbonyl-beta-carboline9H-Pyrido(3,4-b)indole-1-carboxylic acid, methyl ester1-Methoxycarbonyl-|A-carboline9H-Pyrido[3,4-b]indole-1-carboxylic acid, methyl esterMethyl 9H-pyrido(3,4-b)indole-1-carboxylateMFCD03762822TOB-5
Minimized Energy
22.52
Molecular Volume
164.29
Molecular Weight
226.231
Num Macro Chains
0
Molecular Formula
C13H10N2O2
Molecular Formula
C13H10N2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
85.0677
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.505
Admet Ext Hepatotoxic
0.617398
Admet Unknown Alog P98
0
Molecular Surface Area
224.75
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
0.213
Admet Ext Ppb Applicability#Md
12.5668
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5661
Admet Ext Ppb Applicability#Mdpvalue
0.02209
Molecular Fractional Polar Surface Area
0.244
Admet Ext Hepatotoxic Applicability#Md
12.3809
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000837
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000032