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Herb: 3Ingredient: 1Target: 11Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37858
- Core Entity Id
- 59761
- Source Entity Count
- 1
- Preferred Name
- 1,2,3,4-tetrahydro-1-oxo-beta-carboline
- Name En
- Pubchem Id
- 87371
- Smiles Canonical
- C1CNC(=O)C2=C1C3=CC=CC=C3N2
- Molecular Formula
- C11H10N2O
- Molecular Weight
- 186.2140
- Inchikey
- FZHZQHNKCPJTNQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14)
- Isomeric Smiles
- C1CNC(=O)C2=C1C3=CC=CC=C3N2
- Cas Id
- Ob Score
- Mol Logp
- 1.4538
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6420
- Polar Surface Area
- 44.8900
- Molecular Volume
- 145.7700
- Alogp
- 1.6970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2,3,4-tetrahydro-1-oxo-beta-carboline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2,3,4-tetrahydro-1-oxo-beta-carboline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2,3,4-Tetrahydronorharman-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4-Tetrahydronorharman-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
17952-82-8
Role
alias
Source
HERB_v2
Preferred
No
Name
17952-82-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrido[3,4-b]indol-1-one, 2,3,4,9-tetrahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrido[3,4-b]indol-1-one, 2,3,4,9-tetrahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4,9-Tetrahydro-1H-beta-carbolin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4,9-Tetrahydro-1H-beta-carbolin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,4,9-Tetrahydro-beta-carbolin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4,9-Tetrahydro-beta-carbolin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Oxonoreleagnine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Oxonoreleagnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00065240
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00065240
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000766137
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000766137
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4-Tetrahydrol-oxo-beta-carboline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,3,4-Tetrahydro-1-Oxo-Β-Carboline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,3,4-Tetrahydro-1-oxo-β-carboline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,4-tetrahydrol-oxo-beta-carboline
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3,4-Tetrahydronorharman-1-one17952-82-81H-Pyrido[3,4-b]indol-1-one, 2,3,4,9-tetrahydro-2,3,4,9-Tetrahydro-1H-beta-carbolin-1-one2,3,4,9-Tetrahydro-beta-carbolin-1-one2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one2,3,4,9-tetrahydropyrido[3,4-b]indol-1-oneL-OxonoreleagnineMFCD00065240MLS0007661371,2,3,4-Tetrahydrol-oxo-beta-carboline吴茱萸WU ZHU YUMedicinal Evodia1,2,3,4-Tetrahydro-1-Oxo-Β-Carboline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000588HBIN000592
Npass
NPC141353
Tcmid
2106032025
Sym Map
SMIT17900
Pub Chem
87371
Tcmbank
TCMBANKIN021008TCMBANKIN000689TCMBANKIN058635
Etcm Ingredient
1,2,3,4-Tetrahydrol-oxo-beta-carboline
Itcmdb Generated
ITX-INGREDIENT-BB77FFCAC965ITX-INGREDIENT-DB58032D9B4AITX-INGREDIENT-6A7D313AF088
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.32254
Jy
2.39256
Bic
0.75767
Cic
0.42857
Phi
1.41866
Sic
0.88743
Log D
1.697
Sc 0
14
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
1.697
Chi 0
9.5436
Chi 1
6.86017
Chi 2
6.17998
In Ch I
InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14)
Mol Wt
186.214
Pmi X
42.8458
Energy
46.66
Sc 3 C
5
Sc 3 P
33
Smiles
c1([H])c([H])c(c(C([H])([H])C([H])([H])N([H])C2=O)c2n3[H])c3c([H])c1[H]
Zagreb
78
Chi 3 C
0.81061
Chi 3 P
5.57049
Chi V 0
7.63186
Chi V 1
4.73858
Chi V 2
3.53003
Kappa 1
9.24218
Kappa 2
3.53875
Kappa 3
1.45454
Mol Log P
1.4538
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
53.808
Chi 3 Ch
0
Dipole X
-1.49567
Dipole Y
-1.50921
Dipole Z
0.01563
Iac Mean
1.53191
In Ch Ikey
FZHZQHNKCPJTNQ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
吴茱萸
Admet Bbb
-0.344
Chi V 3 C
0.34625
Chi V 3 P
2.70124
Es Sum D O
11.512
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
1
Hbd Count
2
Iac Total
36.7661
Jurs Rasa
0.6891
Jurs Rncg
0.28744
Jurs Rncs
6.72694
Jurs Rpcg
0.66454
Jurs Rpcs
5.93868
Jurs Rpsa
0.31089
Jurs Sasa
332.966
Jurs Tasa
229.45
Jurs Tpsa
103.516
Num Atoms
14
Num Bonds
16
Num Rings
3
Shadow Xy
52.3416
Shadow Xz
29.7752
Shadow Yz
20.2672
Shadow Nu
2.54531
Tcm Name2
WU ZHU YU
V Adj Equ
125.845
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/8295.mol2
Reference
347877
Chi V 3 Ch
0
Dipole Mag
2.12484
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.61686
Kappa 2 Am
2.60754
Kappa 3 Am
0.99039
Num Hdonors
2
Num Chains
1
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
8.037
Es Sum Aa Nh
3.153
Es Sum Aaa C
2.228
Es Sum Aas C
1.89
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.016
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.828
Es Sum Sss N
0
Jurs Dpsa 1
-209.788
Jurs Dpsa 3
37.5453
Jurs Fnsa 1
0.81502
Jurs Fnsa 2
-0.87948
Jurs Fnsa 3
-0.10187
Jurs Fpsa 1
0.18497
Jurs Fpsa 2
0.0708
Jurs Fpsa 3
0.01089
Jurs Pnsa 1
271.377
Jurs Pnsa 2
-292.834
Jurs Pnsa 3
-33.9178
Jurs Ppsa 1
61.5892
Jurs Ppsa 3
3.62742
Jurs Wnsa 1
90.3592
Jurs Wnsa 2
-97.5038
Jurs Wnsa 3
-11.2935
Jurs Wpsa 1
20.5071
Jurs Wpsa 3
1.20781
Num Pi Bonds
0
Tcm Name En
Medicinal Evodia
Admet Psa 2 D
45.166
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.665
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
3
Num H Donors
2
Admet Alog P98
1.697
Admet Ext Ppb
-2.24618
Drug Likeness
0.642
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
15
Organic Count
14
Rad Of Gyration
2.29657
Shadow Xyfrac
0.75518
Shadow Xzfrac
0.75686
Shadow Yzfrac
0.74428
Strain Energy
21.91
Es Count Ss Ch2
2
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
186.079
Molecular Sasa
356.612
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0067
Shadow Ylength
6.92637
Shadow Zlength
3.9314
Admet Bbb Level
2
Isomeric Smiles
C1CNC(=O)C2=C1C3=CC=CC=C3N2
Molecular Savol
315.162
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.15332
Admet Solubility
-3.013
Canonical Smiles
C1CNC(=O)C2=C1C3=CC=CC=C3N2
Herb Alias Names
17952-82-82,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-oneL-Oxonoreleagnine1H-Pyrido[3,4-b]indol-1-one, 2,3,4,9-tetrahydro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one1,2,3,4-Tetrahydronorharman-1-one2,3,4,9-Tetrahydro-1H-beta-carbolin-1-oneMFCD000652402,3,4,9-Tetrahydro-beta-carbolin-1-oneMLS000766137
Minimized Energy
24.75
Molecular Weight
186.080
Molecular Volume
145.77
Molecular Weight
186.21
Num Macro Chains
0
Molecular Formula
C11H10N2O
Molecular Formula
C11H10N2O
Molecular Formula
C11H10N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
14
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
79.8986
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.49
Admet Ext Hepatotoxic
-2.01181
Admet Unknown Alog P98
0
Molecular Surface Area
178.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
44.89
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.224
Admet Ext Ppb Applicability#Md
11.9451
Fda Maximum Daily Dose (Fdamdd)
0.838
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6583
Admet Ext Ppb Applicability#Mdpvalue
0.106812
Molecular Fractional Polar Surface Area
0.251
Admet Ext Hepatotoxic Applicability#Md
12.3261
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000677
Admet Ext Hepatotoxic Applicability#Mdpvalue
4.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.642