Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 4Herb: 12Ingredient: 1Reference: 8Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20290
- Core Entity Id
- 25733
- Source Entity Count
- 1
- Preferred Name
- Harmine
- Name En
- Pubchem Id
- 5280953
- Smiles Canonical
- COc1ccc2c(c1)[nH]c1c(C)nccc12
- Molecular Formula
- C13H12N2O
- Molecular Weight
- 212.2520
- Inchikey
- BXNJHAXVSOCGBA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
- Isomeric Smiles
- CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
- Cas Id
- 442-51-3
- Ob Score
- Mol Logp
- 3.0331
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6730
- Polar Surface Area
- 37.9000
- Molecular Volume
- 166.0100
- Alogp
- 2.4380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Harmine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Harmine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Harmine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Harmine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
香唐松草;骆驼蓬;刺蒺藜;鸡蛋果;沙枣;山油麻;骆驼蓬子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG TANG SONG CAO;JI DAN GUO ;LUO TUO PENG;LUO TUI PENG ZI ;CI JI LI;JI DAN GUO;SHA ZAO;SHAN YOU MA;LUO TUO PENG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tibetan Meadowrue ;Passionfruit ;Common Peganum;Puncturevine Caltrap;Passionfruit;Russia no live ;DieIs Trema;Common Peganum Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
442-51-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
442-51-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-1-methyl-9H-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-1-methyl-9H-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Banisterine
Role
alias
Source
HERB_v2
Preferred
No
Name
Banisterine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucoharmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucoharmine
Role
alias
Source
HERB_v2
Preferred
No
Name
Telepathine
Role
alias
Source
HERB_v2
Preferred
No
Name
Telepathine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yageine
Role
alias
Source
HERB_v2
Preferred
No
Name
Yageine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yajeine
Role
alias
Source
HERB_v2
Preferred
No
Name
Yajeine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香唐松草;骆驼蓬;刺蒺藜;鸡蛋果;沙枣;山油麻;骆驼蓬子XIANG TANG SONG CAO;JI DAN GUO ;LUO TUO PENG;LUO TUI PENG ZI ;CI JI LI;JI DAN GUO;SHA ZAO;SHAN YOU MA;LUO TUO PENG ZITibetan Meadowrue ;Passionfruit ;Common Peganum;Puncturevine Caltrap;Passionfruit;Russia no live ;DieIs Trema;Common Peganum Seed442-51-37-Methoxy-1-methyl-9H-beta-carboline7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-BanisterineLeucoharmineTelepathineYageineYajeine
Cross References
Trusted external identifiers retained for this final record.
Cas
442-51-3
Hit
C0115
Herb
HBIN028803HBIN048577
Npass
NPC232727
Tcmid
9234
Tcmsp
MOL008570
Sym Map
SMIT01439SMIT09838
Tcm Id
385810669106701303913040130411304213043130441304513046149251492614927149281492918256182571825818259201322283622837228382283922840
Pub Chem
5280953
Tcmbank
TCMBANKIN056049TCMBANKIN060060
Drug Bank
DB07919
Itcmdb Generated
ITX-INGREDIENT-CECF546461E1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.39238
Jy
2.4708
Bic
0.77582
Cic
0.375
Phi
1.94157
Sic
0.90625
Log D
2.435
Sc 0
16
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
2.438
Chi 0
11.121
Chi 1
7.79202
Chi 2
6.98285
In Ch I
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
Mol Wt
212.252
Pmi X
43.4047
Cas Id
442-51-3
Energy
54.35
Sc 3 C
6
Sc 3 P
37
Smiles
c1([H])c([H])c(c(c([H])c([H])nc2C([H])([H])[H])c2n3[H])c3c([H])c1OC([H])([H])[H]
Zagreb
88
Chi 3 C
1.01474
Chi 3 P
6.3298
Chi V 0
9.24221
Chi V 1
5.20422
Chi V 2
3.85543
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.86121
Mol Log P
3.03312
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
62.37
Chi 3 Ch
0
Dipole X
0.40428
Dipole Y
-0.34623
Dipole Z
-0.00028
Iac Mean
1.48145
In Ch Ikey
BXNJHAXVSOCGBA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
香唐松草;骆驼蓬;刺蒺藜;鸡蛋果;沙枣;山油麻;骆驼蓬子
Admet Bbb
0.042
Chi V 3 C
0.45885
Chi V 3 P
2.9171
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
41.4807
Jurs Rasa
0.82968
Jurs Rncg
0.34433
Jurs Rncs
8.11677
Jurs Rpcg
0.26531
Jurs Rpcs
1.73014
Jurs Rpsa
0.17031
Jurs Sasa
377.272
Jurs Tasa
313.018
Jurs Tpsa
64.2537
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
61.6737
Shadow Xz
34.1167
Shadow Yz
19.7724
Shadow Nu
3.5949
Tcm Name2
XIANG TANG SONG CAO;JI DAN GUO ;LUO TUO PENG;LUO TUI PENG ZI ;CI JI LI;JI DAN GUO;SHA ZAO;SHAN YOU MA;LUO TUO PENG ZI
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/3722.mol2
Reference
4,6,658,660
Chi V 3 Ch
0
Dipole Mag
0.53227
Es Sum Aa N
4.282
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
5.212
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.36273
Kappa 2 Am
3.31796
Kappa 3 Am
1.32696
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
9.939
Es Sum Aa Nh
3.378
Es Sum Aaa C
4.613
Es Sum Aas C
1.886
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
3.686
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-99.5166
Jurs Dpsa 3
28.7729
Jurs Fnsa 1
0.63188
Jurs Fnsa 2
-0.6409
Jurs Fnsa 3
-0.0625
Jurs Fpsa 1
0.36811
Jurs Fpsa 2
0.10572
Jurs Fpsa 3
0.01377
Jurs Pnsa 1
238.394
Jurs Pnsa 2
-241.79
Jurs Pnsa 3
-23.577
Jurs Ppsa 1
138.878
Jurs Ppsa 3
5.19589
Jurs Wnsa 1
89.9394
Jurs Wnsa 2
-91.2205
Jurs Wnsa 3
-8.89493
Jurs Wpsa 1
52.3946
Jurs Wpsa 3
1.96026
Num Pi Bonds
0
Tcm Name En
Tibetan Meadowrue ;Passionfruit ;Common Peganum;Puncturevine Caltrap;Passionfruit;Russia no live ;DieIs Trema;Common Peganum Seed
Admet Psa 2 D
35.246
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
3
Num H Donors
1
Admet Alog P98
2.438
Admet Ext Ppb
3.22751
Drug Likeness
0.673
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
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
12
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.41008
Shadow Xyfrac
0.68788
Shadow Xzfrac
0.82078
Shadow Yzfrac
0.79279
Strain Energy
31.52
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
212.095
Molecular Sasa
391.811
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2239
Shadow Ylength
7.33457
Shadow Zlength
3.40035
Admet Bbb Level
1
Isomeric Smiles
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
Molecular Savol
345.981
Molecule Weight
212.25
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-16.7288
Admet Solubility
-4.241
Canonical Smiles
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
Herb Alias Names
442-51-37-Methoxy-1-methyl-9H-pyrido[3,4-b]indoleBanisterineTelepathineLeucoharmineYageineYajeine9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-7-Methoxy-1-methyl-9H-beta-carboline
Minimized Energy
22.83
Molecular Volume
166.01
Molecular Weight
212.247
Molecule Formula
C13H12N2O
Num Macro Chains
0
Molecular Formula
C13H12N2O
Molecular Formula
C13H12N2O
Num Rotatable Bonds
1
Num Aromatic Bonds
15
Num Aromatic Rings
3
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
58.2285
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.898
Admet Ext Hepatotoxic
3.64259
Admet Unknown Alog P98
0
Molecular Surface Area
221.57
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
3
Molecular Polar Surface Area
37.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.148
Admet Ext Ppb Applicability#Md
10.3664
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.8776
Admet Ext Ppb Applicability#Mdpvalue
0.790784
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
11.2281
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.139205
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002926