Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9266
- Core Entity Id
- 13467
- Source Entity Count
- 1
- Preferred Name
- Abrine
- Name En
- Pubchem Id
- 160511
- Smiles Canonical
- CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Molecular Formula
- C12H14N2O2
- Molecular Weight
- 218.2560
- Inchikey
- CZCIKBSVHDNIDH-NSHDSACASA-N
- Inchi
- InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1
- Isomeric Smiles
- CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
- Cas Id
- 526-31-8
- Ob Score
- 70.8320
- Mol Logp
- 1.3830
- Num H Donors
- 3
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7260
- Polar Surface Area
- 65.1200
- Molecular Volume
- 175.6100
- Alogp
- -1.1060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Abrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Abrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Abrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鸡骨草;相思子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI GU CAO;JI GU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Canton Abrus;CoraIhead Piant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
526-31-8
Role
alias
Source
HERB_v2
Preferred
No
Name
526-31-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Abrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Abrine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Me-Trp-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Me-Trp-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-L-tryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-L-tryptophan
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-L-tryptophane
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-L-tryptophane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nalpha-Methyl-L-tryptophan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nalpha-Methyl-L-tryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl-l-tryptophan
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl-l-tryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-3-(1H-indol-3-yl)-2-methylamino-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(1H-indol-3-yl)-2-(methylammonio)propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-(1H-indol-3-yl)-2-(methylazaniumyl)propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
434248_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
69555_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A829179
Role
alias
Source
TCMBank
Preferred
No
Name
C02983
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15334
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-388-5
Role
alias
Source
TCMBank
Preferred
No
Name
L-2-Methyltryptophan
Role
alias
Source
TCMBank
Preferred
No
Name
N(alpha)-methyl-L-tryptophan
Role
alias
Source
TCMBank
Preferred
No
Name
N-Metil-L-triptofano
Role
alias
Source
TCMBank
Preferred
No
Name
N-methyl-L-tryptophan
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142581-01
Role
alias
Source
TCMBank
Preferred
No
Name
SBB012419
Role
alias
Source
TCMBank
Preferred
No
Name
abrin
Role
alias
Source
TCMBank
Preferred
No
Name
abrine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鸡骨草;相思子JI GU CAO;JI GU CAOCanton Abrus;CoraIhead Piant(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid526-31-8L-AbrineN-Me-Trp-OHN-Methyl-L-tryptophanN-Methyl-L-tryptophaneNalpha-Methyl-L-tryptophanmethyl-l-tryptophan(2S)-3-(1H-indol-3-yl)-2-methylamino-propionic acid3-(1H-indol-3-yl)-2-(methylammonio)propanoate3-(1H-indol-3-yl)-2-(methylazaniumyl)propanoate434248_ALDRICH69555_FLUKAA829179C02983CHEBI:15334EINECS 208-388-5L-2-MethyltryptophanN(alpha)-methyl-L-tryptophanN-Metil-L-triptofanoNCGC00142581-01SBB012419abrin
Cross References
Trusted external identifiers retained for this final record.
Cas
1393-62-0526-31-8
Herb
HBIN014236HBIN014235
Tcmid
1324850
Tcmsp
MOL007680
Sym Map
SMIT02316SMIT09064SMIT14093
Tcm Id
725872592144221443
Pub Chem
160511
Tcmbank
TCMBANKIN054954TCMBANKIN061375
Etcm Ingredient
Abrine
Itcmdb Generated
ITX-INGREDIENT-933A2B54287BITX-INGREDIENT-A1B7A694357B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57781
Jx
2.24104
Jy
2.31922
Bic
0.79092
Cic
0.42218
Phi
3.03038
Sic
0.89445
Log D
-1.09
Sc 0
16
Sc 1
17
Sc 2
23
Alog P
-1.106
Chi 0
11.5436
Chi 1
7.71954
Chi 2
6.69386
In Ch I
InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1
Mol Wt
218.256
Pmi X
58.3368
Cas Id
526-31-81393-62-0
Energy
43.86
Sc 3 C
5
Sc 3 P
30
Smiles
c1([H])c([H])c(n([H])c([H])c2C([H])([H])[C@@](N([H])C([H])([H])[H])([H])C(O[H])=O)c2c([H])c1[H]
Zagreb
80
Chi 3 C
0.96941
Chi 3 P
5.5543
Chi V 0
9.02667
Chi V 1
5.17158
Chi V 2
3.74312
Kappa 1
12.4567
Kappa 2
5.55765
Kappa 3
2.83111
Mol Log P
1.383
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
55.556
Chi 3 Ch
0
Dipole X
-3.83753
Dipole Y
2.29541
Dipole Z
0.54492
Iac Mean
1.5628
In Ch Ikey
CZCIKBSVHDNIDH-NSHDSACASA-N
Is Chiral
0
Ob Score
70.83270.83208079
Suppress
1
Tcm Name
鸡骨草;相思子
Admet Bbb
-0.704
Chi V 3 C
0.40116
Chi V 3 P
2.74551
Es Sum D O
10.92
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
1
Hbd Count
2
Iac Total
46.8842
Jurs Rasa
0.6543
Jurs Rncg
0.22836
Jurs Rncs
9.68966
Jurs Rpcg
0.6904
Jurs Rpcs
6.50329
Jurs Rpsa
0.34569
Jurs Sasa
389.807
Jurs Tasa
255.052
Jurs Tpsa
134.755
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
63.4831
Shadow Xz
38.1199
Shadow Yz
22.6374
Shadow Nu
3.01628
Tcm Name2
JI GU CAO;JI GU CAO
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4.mol2
Reference
1, 5, 6
Chi V 3 Ch
0
Dipole Mag
4.50471
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
8.971
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8542
Kappa 2 Am
4.46703
Kappa 3 Am
2.15389
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.755
Es Sum Aa Nh
3.135
Es Sum Aaa C
2.126
Es Sum Aas C
1.025
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.827
Es Sum S Ch3
1.66
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.791
Es Sum Sss N
0
Jurs Dpsa 1
-339.57
Jurs Dpsa 3
48.8771
Jurs Fnsa 1
0.93556
Jurs Fnsa 2
-1.35397
Jurs Fnsa 3
-0.11608
Jurs Fpsa 1
0.06443
Jurs Fpsa 2
0.02573
Jurs Fpsa 3
0.0093
Jurs Pnsa 1
364.688
Jurs Pnsa 2
-527.783
Jurs Pnsa 3
-45.2482
Jurs Ppsa 1
25.1187
Jurs Ppsa 3
3.62887
Jurs Wnsa 1
142.158
Jurs Wnsa 2
-205.734
Jurs Wnsa 3
-17.6381
Jurs Wpsa 1
9.79145
Jurs Wpsa 3
1.41456
Num Pi Bonds
0
Tcm Name En
Canton Abrus;CoraIhead Piant
Admet Psa 2 D
65.981
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.481
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.543
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
1.599
Admet Ext Ppb
-9.12012
Drug Likeness
0.726
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
1
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.80436
Shadow Xyfrac
0.68972
Shadow Xzfrac
0.75652
Shadow Yzfrac
0.74185
Strain Energy
20.96
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
218.106
Molecular Sasa
406.01
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3282
Shadow Ylength
7.46587
Shadow Zlength
4.08721
Admet Bbb Level
3
Isomeric Smiles
CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
Molecular Savol
356.298
Molecule Weight
218.28
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.36456
Admet Solubility
-2.359
Canonical Smiles
CNC(CC1=CNC2=CC=CC=C21)C(=O)O
Herb Alias Names
L-Abrine526-31-8N-Methyl-L-tryptophanNalpha-Methyl-L-tryptophanL-(+)-AbrineN-Methyl-L-tryptophane(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acidmethyl-l-tryptophanN-Me-Trp-OH
Minimized Energy
22.9
Molecular Weight
218.110
Molecular Volume
175.61
Molecular Weight
218.252
Molecule Formula
C12H14N2O2
Num Macro Chains
0
Molecular Formula
C12H14N2O2
Molecular Formula
C12H14N2O2
Molecular Formula
C12H14N2O2
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9064.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
115.4
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.926
Admet Ext Hepatotoxic
-5.52882
Admet Unknown Alog P98
0
Molecular Surface Area
229.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
65.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.284
Admet Ext Ppb Applicability#Md
12.5136
Fda Maximum Daily Dose (Fdamdd)
0.812
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.6785
Admet Ext Ppb Applicability#Mdpvalue
0.025743
Molecular Fractional Polar Surface Area
0.284
Admet Ext Hepatotoxic Applicability#Md
11.3202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002131
Quantitative Estimate Of Drug Likeness（Qed）
0.726