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Herb: 7Ingredient: 1Target: 17Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20276
- Core Entity Id
- 25718
- Source Entity Count
- 1
- Preferred Name
- Harmol
- Name En
- Pubchem Id
- 68094
- Smiles Canonical
- CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1
- Molecular Formula
- C12H10N2O
- Molecular Weight
- 198.2250
- Inchikey
- LBBJNGFCXDOYMQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3
- Isomeric Smiles
- CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1
- Cas Id
- Ob Score
- Mol Logp
- 2.3178
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5720
- Polar Surface Area
- 48.9100
- Molecular Volume
- 152.9700
- Alogp
- 2.2130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Harmol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Harmol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Harmol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
harmol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Methyl-9H-beta-carbolin-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-9H-beta-carbolin-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-9H-pyrido(3,4-b)indol-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-9H-pyrido[3,4-b]indol-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
487-03-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-03-6
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrido[3,4-b]indol-7-ol, 1-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrido[3,4-b]indol-7-ol, 1-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00834164
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00834164
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000736795
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000736795
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 72292
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 72292
Role
alias
Source
itcmdb_public
Preferred
No
Name
蒺藜根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI LI GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Puncturevine Caltrap Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methyl-9H-beta-carbolin-7-ol1-Methyl-9H-pyrido(3,4-b)indol-7-ol1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one1-methyl-9H-pyrido[3,4-b]indol-7-ol487-03-69H-Pyrido[3,4-b]indol-7-ol, 1-methyl-MFCD00834164MLS000736795NSC 72292蒺藜根JI LI GENPuncturevine Caltrap Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028804
Npass
NPC291389
Tcmid
9235
Pub Chem
68094
Tcmbank
TCMBANKIN035964TCMBANKIN054745
Etcm Ingredient
Harmol
Itcmdb Generated
ITX-INGREDIENT-8060E61BAA34ITX-INGREDIENT-E66B43145AA9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37355
Jx
2.51639
Jy
2.58585
Bic
0.73104
Cic
0.53333
Phi
1.58021
Sic
0.86348
Log D
2.498
Sc 0
15
Sc 1
17
Sc 2
25
Alog P
2.213
Chi 0
10.4138
Chi 1
7.25402
Chi 2
6.81375
In Ch I
InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3
Mol Wt
198.225
Pmi X
42.9235
Energy
53.67
Sc 3 C
6
Sc 3 P
35
Smiles
CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1
Zagreb
84
Chi 3 C
1.09929
Chi 3 P
5.90604
Chi V 0
8.28117
Chi V 1
4.81545
Chi V 2
3.67381
Kappa 1
10.173
Kappa 2
3.78559
Kappa 3
1.64571
Mol Log P
2.317819999999999
Sc 3 Ch
0
Alog P Mr
57.6
Chi 3 Ch
0
Dipole X
-1.66675
Dipole Y
-0.22149
Dipole Z
0.0001
Iac Mean
1.5143
In Ch Ikey
LBBJNGFCXDOYMQ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
蒺藜根
Admet Bbb
-0.216
Chi V 3 C
0.46534
Chi V 3 P
2.69351
Es Sum D O
0
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
1
Hbd Count
2
Iac Total
37.8576
Jurs Rasa
0.73496
Jurs Rncg
0.35155
Jurs Rncs
18.3067
Jurs Rpcg
0.30174
Jurs Rpcs
2.25922
Jurs Rpsa
0.26503
Jurs Sasa
353.27
Jurs Tasa
259.641
Jurs Tpsa
93.6295
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
56.8151
Shadow Xz
30.6204
Shadow Yz
19.8704
Shadow Nu
3.27992
Tcm Name2
JI LI GEN
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3723.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
1.68139
Es Sum Aa N
4.231
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.389
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.43934
Kappa 2 Am
2.80866
Kappa 3 Am
1.13406
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
9.137
Es Sum Aa Nh
3.264
Es Sum Aaa C
4.254
Es Sum Aas C
1.252
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
1.969
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-198.21
Jurs Dpsa 3
37.1949
Jurs Fnsa 1
0.78053
Jurs Fnsa 2
-0.80113
Jurs Fnsa 3
-0.09803
Jurs Fpsa 1
0.21946
Jurs Fpsa 2
0.05304
Jurs Fpsa 3
0.00726
Jurs Pnsa 1
275.74
Jurs Pnsa 2
-283.012
Jurs Pnsa 3
-34.6286
Jurs Ppsa 1
77.5299
Jurs Ppsa 3
2.56629
Jurs Wnsa 1
97.4108
Jurs Wnsa 2
-99.9798
Jurs Wnsa 3
-12.2333
Jurs Wpsa 1
27.389
Jurs Wpsa 3
0.90659
Num Pi Bonds
0
Tcm Name En
Puncturevine Caltrap Root
Admet Psa 2 D
47.131
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
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
3
Num H Donors
2
Admet Alog P98
2.213
Admet Ext Ppb
-2.40246
Drug Likeness
0.572
Es Count Aa Ch
5
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
10
Num Ring Bonds
15
Organic Count
15
Rad Of Gyration
2.36871
Shadow Xyfrac
0.69111
Shadow Xzfrac
0.80753
Shadow Yzfrac
0.79279
Strain Energy
30.59
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
198.079
Molecular Sasa
365.26
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1521
Shadow Ylength
7.37148
Shadow Zlength
3.4001
Admet Bbb Level
2
Isomeric Smiles
CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1
Molecular Savol
324.295
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-15.2153
Admet Solubility
-3.466
Canonical Smiles
CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1
Herb Alias Names
487-03-61-methyl-9H-pyrido[3,4-b]indol-7-ol9H-Pyrido[3,4-b]indol-7-ol, 1-methyl-1-Methyl-9H-beta-carbolin-7-olNSC 722921-methyl-2,9-dihydropyrido[3,4-b]indol-7-oneMLS0007367951-Methyl-9H-pyrido(3,4-b)indol-7-olMFCD00834164
Minimized Energy
23.08
Molecular Weight
198.080
Molecular Volume
152.97
Molecular Weight
198.22 g/mol
Num Macro Chains
0
Molecular Formula
C12H10N2O
Molecular Formula
C12H10N2O
Molecular Formula
C12H10N2O
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
87.6993
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.241
Admet Ext Hepatotoxic
2.73834
Admet Unknown Alog P98
0
Molecular Surface Area
197.5
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
48.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.24
Admet Ext Ppb Applicability#Md
10.8438
Fda Maximum Daily Dose (Fdamdd)
0.902
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8529
Admet Ext Ppb Applicability#Mdpvalue
0.568336
Molecular Fractional Polar Surface Area
0.247
Admet Ext Hepatotoxic Applicability#Md
10.9512
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.028982
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007231
Quantitative Estimate Of Drug Likeness（Qed）
0.572