Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10398
- Core Entity Id
- 14718
- Source Entity Count
- 1
- Preferred Name
- Matrine
- Name En
- Pubchem Id
- 285698
- Smiles Canonical
- O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
- Molecular Formula
- C15H24N2O
- Molecular Weight
- 248.3700
- Inchikey
- ZSBXGIUJOOQZMP-JLNYLFASSA-N
- Inchi
- InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1
- Isomeric Smiles
- C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1
- Cas Id
- Ob Score
- 63.7749
- Mol Logp
- 1.8717
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6530
- Polar Surface Area
- 23.5500
- Molecular Volume
- 215.4000
- Alogp
- 1.4170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Matrine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-matrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-matrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Matrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Matrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Matrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Matrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Matrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山豆根;白刺花;苦豆子;苦参;黄叶槐;斯刺槐;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN DOU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tonkin Sophora Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Matrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Matrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7aS,13aR,13bR,13cS)-Dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7aS,13aR,13bR,13cS)-Dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Matrine
Role
alias
Source
TCMBank
Preferred
No
Name
5-24-02-00301 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
519-02-8
Role
alias
Source
TCMBank
Preferred
No
Name
519-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
519-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0085851
Role
alias
Source
TCMBank
Preferred
No
Name
C10774
Role
alias
Source
TCMBank
Preferred
No
Name
Matrene, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Matrene, (+)-
Role
alias
Source
TCMBank
Preferred
No
Name
Matrene, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Matridin-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Matridin-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Matridin-15-one (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Matrine
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 146051
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 146051
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC146051
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-36535
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-N390W430AC
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-N390W430AC
Role
alias
Source
HERB_v2
Preferred
No
Name
Vegard
Role
alias
Source
HERB_v2
Preferred
No
Name
Vegard
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC4196454
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4196454
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Matrine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Matrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
heat-clearing and dampness-drying medicinal;heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alpha-matrine山豆根;白刺花;苦豆子;苦参;黄叶槐;斯刺槐;SHAN DOU GENTonkin Sophora Root(+)-Matrine(7aS,13aR,13bR,13cS)-Dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one.alpha.-Matrine5-24-02-00301 (Beilstein Handbook Reference)519-02-8BRN 0085851C10774Matrene, (+)-Matridin-15-oneMatridin-15-one (9CI)NSC 146051NSC146051STOCK1N-36535UNII-N390W430ACVegardZINC4196454heat-clearing and dampness-drying medicinal;heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
519-02-8
Hit
C0627
Herb
HBIN015600HBIN034558
Npass
NPC266383
Tcmid
1359938458
Tcmsp
MOL005944
Sym Map
SMIT00239
Tcm Id
13295140611406214063232872799
Pub Chem
28569891466
Tcmbank
TCMBANKIN005543TCMBANKIN027512TCMBANKIN054291TCMBANKIN056474
Etcm Ingredient
(+)-matrineMatrine
Itcmdb Generated
ITX-INGREDIENT-1C0060B3653EITX-INGREDIENT-416B438535C3ITX-INGREDIENT-A2CB5AAC3E4FITX-INGREDIENT-CA2BE5C5BCDA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.03856
Jx
1.61532
Jy
1.66912
Bic
0.68137
Cic
1.13136
Phi
2.64562
Sic
0.72868
Log D
-0.144
Sc 0
18
Sc 1
21
Sc 2
31
Type
Blood ingredients,Other ingredients,QC ingredients
Alog P
1.417
Chi 0
12.1125
Chi 1
8.84333
Chi 2
8.09476
In Ch I
InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1
Mol Wt
248.3699999999999
Pmi X
102.406102.422
Energy
27.727.89
Sc 3 C
7
Sc 3 P
46
Smiles
C1([H])([H])[C@]2([H])[C@@]([H])([C@@]([H])([C@]3([H])N(C(=O)C([H])([H])C([H])([H])C3([H])[H])C2([H])[H])C([H])([H])C([H])([H])C4([H])[H])N4C([H])([H])C1([H])[H]C1([H])([H])[C@]2([H])[C@@]([H])([C@]([H])(C([H])([H])C([H])([H])C3([H])[H])[C@]4([H])N(C(=O)C([H])([H])C([H])([H])C4([H])[H])C2([H])[H])N3C([H])([H])C1([H])[H]C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
Zagreb
104
37 Flag
37
Chi 3 C
1.08839
Chi 3 P
7.44787
Chi V 0
11.1831
Chi V 1
7.87935
Chi V 2
6.74062
C Count
15
Kappa 1
11.7959
Kappa 2
4.52861
Kappa 3
1.81474
Mol Log P
1.8717
N Count
2
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.447
Chi 3 Ch
0
Dipole X
1.655731.66618
Dipole Y
-3.89629-3.89946
Dipole Z
-0.5915-0.59216
Iac Mean
1.3294
In Ch Ikey
ZSBXGIUJOOQZMP-JLNYLFASSA-N
Is Chiral
0
Ob Score
63.77493163.7749313863.775
Suppress
0
Tcm Name
山豆根;白刺花;苦豆子;苦参;黄叶槐;斯刺槐;苦蔘;山豆根
Admet Bbb
-0.096
Chi V 3 C
0.77916
Chi V 3 P
5.88295
Es Sum D O
12.176
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
1
Hbd Count
0
Iac Total
55.8349
Jurs Rasa
0.85871
Jurs Rncg
0.26214
Jurs Rncs
1.08936
Jurs Rpcg
0.70117
Jurs Rpcs
5.24992
Jurs Rpsa
0.14128
Jurs Sasa
390.396
Jurs Tasa
335.238
Jurs Tpsa
55.1576
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
64.254664.2558
Shadow Xz
38.287338.2906
Shadow Yz
31.200631.2023
Shadow Nu
2.063142.06321
Tcm Name2
SHAN DOU GEN
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/(+)-matrine.mol2/TCM_database/2003_3d_all/5235.mol2
Reference
4550000000000
Chi V 3 Ch
0
Dipole Mag
4.27754.27876
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2729
Kappa 2 Am
4.2244
Kappa 3 Am
1.66461
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.451
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
5.044
Jurs Dpsa 1
-250.311
Jurs Dpsa 3
24.5462
Jurs Fnsa 1
0.82058
Jurs Fnsa 2
-0.93813
Jurs Fnsa 3
-0.05508
Jurs Fpsa 1
0.17941
Jurs Fpsa 2
0.05488
Jurs Fpsa 3
0.00779
Jurs Pnsa 1
320.353
Jurs Pnsa 2
-366.24
Jurs Pnsa 3
-21.5019
Jurs Ppsa 1
70.0426
Jurs Ppsa 3
3.04431
Jurs Wnsa 1
125.065
Jurs Wnsa 2
-142.979
Jurs Wnsa 3
-8.39427
Jurs Wpsa 1
27.3443
Jurs Wpsa 3
1.18848
Num Pi Bonds
0
Tcm Name En
Sophora flavescens;Sophora tonkinensisTonkin Sophora Root
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10);3.清热解毒药(30-30)
Admet Psa 2 D
24.005
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
12.344
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.983
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
1.417
Admet Ext Ppb
-4.77113
Drug Likeness
0.653
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
18
Rad Of Gyration
2.238952.23897
Shadow Xyfrac
0.72049
Shadow Xzfrac
0.70609
Shadow Yzfrac
0.72182
Strain Energy
4.925.09
Es Count Ss Ch2
10
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
248.189
Molecular Sasa
439.179
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.577110.5774
Shadow Ylength
8.431498.43156
Shadow Zlength
5.126525.12684
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal;heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1
Molecular Savol
375.037
Molecule Weight
248.41
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.45666
Admet Solubility
-3.229
Canonical Smiles
C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
Herb Alias Names
Matrine519-02-8(+)-MatrineMatridin-15-oneVegardMatrene, (+)-(7aS,13aR,13bR,13cS)-Dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-oneNSC 146051UNII-N390W430AC
Minimized Energy
22.7822.8
Molecular Weight
248.190
Molecular Volume
215.4
Molecular Weight
248.36248.364
Molecule Formula
C15H24N2O
Num Macro Chains
0
Molecular Formula
C15H24N2O
Molecular Formula
C15H24N2O
Molecular Formula
C15H24N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.7408
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.166
Admet Ext Hepatotoxic
-5.88567
Admet Unknown Alog P98
0
Molecular Surface Area
246.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
23.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.076
Admet Ext Ppb Applicability#Md
12.6202
Fda Maximum Daily Dose (Fdamdd)
0.346
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6643
Admet Ext Ppb Applicability#Mdpvalue
0.018882
Molecular Fractional Polar Surface Area
0.095
Admet Ext Hepatotoxic Applicability#Md
10.404
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000668
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.034571
Quantitative Estimate Of Drug Likeness（Qed）
0.653