Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17151
- Core Entity Id
- 22233
- Source Entity Count
- 1
- Preferred Name
- Dihydroharman
- Name En
- Pubchem Id
- 160510
- Smiles Canonical
- CC1=NCCC2=C1NC3=CC=CC=C23
- Molecular Formula
- C12H12N2
- Molecular Weight
- 184.2420
- Inchikey
- CWOYLIJQLSNRRN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3
- Isomeric Smiles
- CC1=NCCC2=C1NC3=CC=CC=C23
- Cas Id
- Ob Score
- Mol Logp
- 2.5330
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6510
- Polar Surface Area
- 28.1500
- Molecular Volume
- 153.3200
- Alogp
- 2.4890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroharman
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydroharman
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroharman
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydroharman
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Methyl-3,4-dihydro-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-3,4-dihydro-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-4,9-dihydro-3H-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-4,9-dihydro-3H-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-3H,4H,9H-pyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-3H,4H,9H-pyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
525-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
525-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL295234
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL295234
Role
alias
Source
HERB_v2
Preferred
No
Name
Harmalan
Role
alias
Source
HERB_v2
Preferred
No
Name
Harmalan
Role
alias
Source
itcmdb_public
Preferred
No
Name
harmalane
Role
alias
Source
HERB_v2
Preferred
No
Name
harmalane
Role
alias
Source
itcmdb_public
Preferred
No
Name
沙枣树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHA ZAO SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Russianolive Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methyl-3,4-dihydro-beta-carboline1-Methyl-4,9-dihydro-3H-beta-carboline1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole1-methyl-3H,4H,9H-pyrido[3,4-b]indole1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole525-41-7CHEMBL295234Harmalanharmalane沙枣树皮SHA ZAO SHU PIRussianolive Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023896
Tcmid
5624
Tcm Id
22412
Pub Chem
160510
Tcmbank
TCMBANKIN033558TCMBANKIN050815
Etcm Ingredient
Dihydroharman
Itcmdb Generated
ITX-INGREDIENT-D974911E921CITX-INGREDIENT-038A4FE6BB2C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52164
Jx
2.35538
Jy
2.40668
Bic
0.7897
Cic
0.28571
Phi
1.50825
Sic
0.92495
Log D
2.387
Sc 0
14
Sc 1
16
Sc 2
23
Alog P
2.489
Chi 0
9.5436
Chi 1
6.86017
Chi 2
6.17998
In Ch I
InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3
Mol Wt
184.242
Pmi X
42.0442
Energy
44.21
Sc 3 C
5
Sc 3 P
33
Smiles
CC1=NCCC2=C1NC3=CC=CC=C23
Zagreb
78
Chi 3 C
0.81061
Chi 3 P
5.57049
Chi V 0
8.17082
Chi V 1
4.97073
Chi V 2
3.74126
Kappa 1
9.24218
Kappa 2
3.53875
Kappa 3
1.45454
Mol Log P
2.533
Sc 3 Ch
0
Alog P Mr
57.687
Chi 3 Ch
0
Dipole X
0.64534
Dipole Y
-1.29717
Dipole Z
0.04457
Iac Mean
1.31432
In Ch Ikey
CWOYLIJQLSNRRN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
沙枣树皮
Admet Bbb
0.198
Chi V 3 C
0.40702
Chi V 3 P
2.88621
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
1
Hbd Count
1
Iac Total
34.1723
Jurs Rasa
0.88211
Jurs Rncg
0.35572
Jurs Rncs
7.08002
Jurs Rpcg
0.30606
Jurs Rpcs
1.92196
Jurs Rpsa
0.11788
Jurs Sasa
339.518
Jurs Tasa
299.492
Jurs Tpsa
40.0254
Num Atoms
14
Num Bonds
16
Num Rings
3
Shadow Xy
53.676
Shadow Xz
30.4006
Shadow Yz
21.7553
Shadow Nu
2.55234
Tcm Name2
SHA ZAO SHU PI
V Adj Equ
125.845
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/2337.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.44951
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.451
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.79885
Kappa 2 Am
2.70751
Kappa 3 Am
1.03846
Num Hdonors
1
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
0
Es Count T N
0
Es Sum Aa Ch
8.47
Es Sum Aa Nh
3.434
Es Sum Aaa C
2.588
Es Sum Aas C
2.671
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.141
Es Sum S Ch3
2.076
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-216.823
Jurs Dpsa 3
22.3817
Jurs Fnsa 1
0.8193
Jurs Fnsa 2
-0.66328
Jurs Fnsa 3
-0.05829
Jurs Fpsa 1
0.18069
Jurs Fpsa 2
0.02968
Jurs Fpsa 3
0.00763
Jurs Pnsa 1
278.17
Jurs Pnsa 2
-225.195
Jurs Pnsa 3
-19.789
Jurs Ppsa 1
61.3477
Jurs Ppsa 3
2.59273
Jurs Wnsa 1
94.4438
Jurs Wnsa 2
-76.4576
Jurs Wnsa 3
-6.71872
Jurs Wpsa 1
20.8286
Jurs Wpsa 3
0.88028
Num Pi Bonds
0
Tcm Name En
Russianolive Bark
Admet Psa 2 D
26.378
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.997
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
2
Num H Donors
1
Admet Alog P98
2.49
Admet Ext Ppb
-3.31307
Drug Likeness
0.651
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
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
12
Num Ring Bonds
15
Organic Count
14
Rad Of Gyration
2.24454
Shadow Xyfrac
0.7276
Shadow Xzfrac
0.77352
Shadow Yzfrac
0.7527
Strain Energy
18.82
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
184.1
Molecular Sasa
370.939
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0155
Shadow Ylength
7.36561
Shadow Zlength
3.92403
Admet Bbb Level
1
Isomeric Smiles
CC1=NCCC2=C1NC3=CC=CC=C23
Molecular Savol
325.785
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.96081
Admet Solubility
-3.887
Canonical Smiles
CC1=NCCC2=C1NC3=CC=CC=C23
Herb Alias Names
Harmalan525-41-7harmalane1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole1-methyl-3H,4H,9H-pyrido[3,4-b]indole1-Methyl-4,9-dihydro-3H-beta-carboline1-Methyl-3,4-dihydro-beta-carbolineCHEMBL2952341-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole
Minimized Energy
25.39
Molecular Weight
326.120
Molecular Volume
153.32
Molecular Weight
184.24 g/mol
Num Macro Chains
0
Molecular Formula
C19H19ClN2O
Molecular Formula
C12H12N2
Molecular Formula
C12H12N2
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
47.1626
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.542
Admet Ext Hepatotoxic
1.04322
Admet Unknown Alog P98
0
Molecular Surface Area
191.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
28.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.127
Admet Ext Ppb Applicability#Md
13.2539
Fda Maximum Daily Dose (Fdamdd)
0.891
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9269
Admet Ext Ppb Applicability#Mdpvalue
0.002269
Molecular Fractional Polar Surface Area
0.146
Admet Ext Hepatotoxic Applicability#Md
12.8926
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.02533
Admet Ext Hepatotoxic Applicability#Mdpvalue
3e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.783