Relationship Network
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Herb: 4Ingredient: 1Reference: 2Target: 12Links: 18
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21028
- Core Entity Id
- 26558
- Source Entity Count
- 1
- Preferred Name
- Harmaline
- Name En
- Pubchem Id
- 3564
- Smiles Canonical
- CC1=NCCC2=C1NC3=C2C=CC(=C3)OC
- Molecular Formula
- C13H14N2O
- Molecular Weight
- 214.2680
- Inchikey
- RERZNCLIYCABFS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
- Isomeric Smiles
- CC1=NCCC2=C1NC3=C2C=CC(=C3)OC
- Cas Id
- 304-21-2
- Ob Score
- Mol Logp
- 2.5416
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7780
- Polar Surface Area
- 37.3700
- Molecular Volume
- 180.7600
- Alogp
- 2.4730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Harmaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Harmaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Harmaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
harmaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-Dihydroharmine
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroharmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
304-21-2
Role
alias
Source
HERB_v2
Preferred
No
Name
304-21-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Armalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Armalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroharmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroharmine
Role
alias
Source
HERB_v2
Preferred
No
Name
Harmalol methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Harmalol methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Harmidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Harmidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Harmine, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Harmine, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylharmalol
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylharmalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
鸡蛋果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI DAN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Passionfruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4-Dihydroharmine304-21-23H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl-ArmalinDihydroharmineHarmalol methyl etherHarmidineHarmine, dihydro-O-Methylharmalol鸡蛋果JI DAN GUOPassionfruit
Cross References
Trusted external identifiers retained for this final record.
Cas
304-21-2
Herb
HBIN028799
Tcmid
9231
Tcm Id
24735247363862
Pub Chem
3564
Tcmbank
TCMBANKIN026276TCMBANKIN053882
Etcm Ingredient
Harmaline
Itcmdb Generated
ITX-INGREDIENT-C3AF69B10988ITX-INGREDIENT-3DDE429052DC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.875
Jx
2.22389
Jy
2.29759
Bic
0.84515
Cic
0.125
Phi
2.07416
Sic
0.96875
Log D
2.37
Sc 0
16
Sc 1
18
Sc 2
26
Alog P
2.473
Chi 0
11.121
Chi 1
7.79202
Chi 2
6.98285
In Ch I
InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
Mol Wt
214.268
Pmi X
44.2569
Cas Id
304-21-2
Energy
46.19
Sc 3 C
6
Sc 3 P
37
Smiles
CC1=NCCC2=C1NC3=C2C=CC(=C3)OC
Zagreb
88
Chi 3 C
1.01474
Chi 3 P
6.3298
Chi V 0
9.50172
Chi V 1
5.49379
Chi V 2
4.10719
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.86121
Mol Log P
2.541600000000001
Sc 3 Ch
0
Alog P Mr
64.15
Chi 3 Ch
0
Dipole X
0.6328
Dipole Y
-0.60785
Dipole Z
-0.005
Iac Mean
1.45993
In Ch Ikey
RERZNCLIYCABFS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鸡蛋果
Admet Bbb
0.052
Chi V 3 C
0.47507
Chi V 3 P
3.18588
Es Sum D O
0
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
2
Hbd Count
1
Iac Total
43.798
Jurs Rasa
0.82925
Jurs Rncg
0.3376
Jurs Rncs
7.9581
Jurs Rpcg
0.26704
Jurs Rpcs
1.87046
Jurs Rpsa
0.17074
Jurs Sasa
382.713
Jurs Tasa
317.365
Jurs Tpsa
65.3473
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
62.4123
Shadow Xz
37.1992
Shadow Yz
21.8512
Shadow Nu
3.12539
Tcm Name2
JI DAN GUO
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/3719.mol2
Reference
6, 658, 1521, 5507
Chi V 3 Ch
0
Dipole Mag
0.87746
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
Es Sum S Oh
0
Es Sum Ss O
5.23
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.60426
Kappa 2 Am
3.45541
Kappa 3 Am
1.39606
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
0
Es Count T N
0
Es Sum Aa Ch
6.181
Es Sum Aa Nh
3
Es Sum Aaa C
2.436
Es Sum Aas C
3.472
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.107
Es Sum S Ch3
3.751
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-123.314
Jurs Dpsa 3
29.5264
Jurs Fnsa 1
0.6611
Jurs Fnsa 2
-0.6839
Jurs Fnsa 3
-0.06216
Jurs Fpsa 1
0.33889
Jurs Fpsa 2
0.09669
Jurs Fpsa 3
0.01499
Jurs Pnsa 1
253.013
Jurs Pnsa 2
-261.734
Jurs Pnsa 3
-23.7878
Jurs Ppsa 1
129.7
Jurs Ppsa 3
5.7386
Jurs Wnsa 1
96.8314
Jurs Wnsa 2
-100.169
Jurs Wnsa 3
-9.10389
Jurs Wpsa 1
49.6377
Jurs Wpsa 3
2.19623
Num Pi Bonds
0
Tcm Name En
Passionfruit
Admet Psa 2 D
35.308
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.927
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
1
Admet Alog P98
2.473
Admet Ext Ppb
1.49006
Drug Likeness
0.778
Es Count Aa Ch
3
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
3
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
2
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.35813
Shadow Xyfrac
0.68421
Shadow Xzfrac
0.77258
Shadow Yzfrac
0.74868
Strain Energy
21.14
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
214.111
Molecular Sasa
407.125
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2672
Shadow Ylength
7.43589
Shadow Zlength
3.92502
Admet Bbb Level
1
Isomeric Smiles
CC1=NCCC2=C1NC3=C2C=CC(=C3)OC
Molecular Savol
356.603
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-15.2314
Admet Solubility
-3.999
Canonical Smiles
CC1=NCCC2=C1NC3=C2C=CC(=C3)OC
Herb Alias Names
304-21-2DihydroharmineHarmidineArmalin3,4-DihydroharmineHarmalol methyl etherO-MethylharmalolHarmine, dihydro-3H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl-
Minimized Energy
25.05
Molecular Weight
214.110
Molecular Volume
180.76
Molecular Weight
214.26
Num Macro Chains
0
Molecular Formula
C13H14N2O
Molecular Formula
C13H14N2O
Molecular Formula
C13H14N2O
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
53.1933
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.664
Admet Ext Hepatotoxic
2.33535
Admet Unknown Alog P98
0
Molecular Surface Area
227.14
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
37.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.13
Admet Ext Ppb Applicability#Md
13.8712
Fda Maximum Daily Dose (Fdamdd)
0.918
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9764
Admet Ext Ppb Applicability#Mdpvalue
0.000185
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
13.1866
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003101
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.778