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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6786
- Core Entity Id
- 10722
- Source Entity Count
- 1
- Preferred Name
- 5alpha,9alpha-dihydroxymatrine
- Name En
- Pubchem Id
- 5316791
- Smiles Canonical
- O=C1CCC[C@@H]2[C@H]3C[C@H](O)CN4CCC[C@@](O)(CN12)[C@@H]34
- Molecular Formula
- C15H24N2O3
- Molecular Weight
- 280.3680
- Inchikey
- BYQQDLUCCAZYJO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24N2O3/c18-10-7-11-12-3-1-4-13(19)17(12)9-15(20)5-2-6-16(8-10)14(11)15/h10-12,14,18,20H,1-9H2
- Isomeric Smiles
- C1CC2C3CC(CN4C3C(CCC4)(CN2C(=O)C1)O)O
- Cas Id
- Ob Score
- 29.9447
- Mol Logp
- -0.0426
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6530
- Polar Surface Area
- 64.0000
- Molecular Volume
- 231.1800
- Alogp
- -0.2990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-5alpha ,9alpha-dihydroxymatrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5Alpha,9Alpha-Dihydroxymatrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5alpha,9alpha-Dihydroxymatrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5alpha,9alpha-dihydroxymatrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha,9alpha-dihydroxymatrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora tonkinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
5α,9α-dihydroxymatrine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-5alpha ,9alpha-dihydroxymatrine山豆根Sophora tonkinensis2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal5α,9α-dihydroxymatrine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011398
Npass
NPC27831
Tcmid
258965954
Tcmsp
MOL001998MOL006582
Sym Map
SMIT01028SMIT08178
Pub Chem
5316791
Tcmbank
TCMBANKIN016567TCMBANKIN042781
Etcm Ingredient
5alpha,9alpha-Dihydroxymatrine
Itcmdb Generated
ITX-INGREDIENT-3CBB29EE2107ITX-INGREDIENT-70888D8E94D0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82192
Jx
1.66498
Jy
1.73807
Bic
0.83357
Cic
0.5
Phi
2.88286
Sic
0.88431
Log D
-1.852
Sc 0
20
Sc 1
23
Sc 2
36
Type
Other ingredients
Alog P
-0.299
Chi 0
13.9054
Chi 1
9.58313
Chi 2
9.51257
In Ch I
InChI=1S/C15H24N2O3/c18-10-7-11-12-3-1-4-13(19)17(12)9-15(20)5-2-6-16(8-10)14(11)15/h10-12,14,18,20H,1-9H2
Mol Wt
280.3679999999999
Pmi X
137.69
Energy
32.93
Sc 3 C
11
Sc 3 P
52
Smiles
C1([H])([H])[C@]2(O[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])(O[H])C4([H])[H])N4C([H])([H])C1([H])[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.9981
Chi 3 P
8.20606
Chi V 0
11.8705
Chi V 1
8.02361
Chi V 2
7.18149
C Count
15
Kappa 1
13.6484
Kappa 2
4.75
Kappa 3
2.03698
Mol Log P
-0.0426000000000003
N Count
2
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
74.05
Chi 3 Ch
0
Dipole X
1.82284
Dipole Y
-3.8376
Dipole Z
1.8865
Iac Mean
1.47312
In Ch Ikey
BYQQDLUCCAZYJO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.9447023129.945
Suppress
0
Tcm Name
山豆根
Admet Bbb
-1.285
Chi V 3 C
1.16877
Chi V 3 P
5.94359
Es Sum D O
12.226
Es Sum T N
0
E Adj Equ
303.619
E Adj Mag
444.235
Hba Count
1
Hbd Count
1
Iac Total
64.8176
Jurs Rasa
0.6897
Jurs Rncg
0.21738
Jurs Rncs
8.99065
Jurs Rpcg
0.39247
Jurs Rpcs
2.55942
Jurs Rpsa
0.31029
Jurs Sasa
413.575
Jurs Tasa
285.242
Jurs Tpsa
128.332
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
64.9681
Shadow Xz
42.7909
Shadow Yz
36.2995
Shadow Nu
1.66849
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/(+)-5alpha ,9alpha-dihydroxymatrine.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.64852
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
21.295
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0436
Kappa 2 Am
4.42034
Kappa 3 Am
1.86653
Num Hdonors
2
Num Chains
3
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
0.199
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.227
Jurs Dpsa 1
-187.506
Jurs Dpsa 3
52.1962
Jurs Fnsa 1
0.72668
Jurs Fnsa 2
-1.30962
Jurs Fnsa 3
-0.11367
Jurs Fpsa 1
0.27331
Jurs Fpsa 2
0.14943
Jurs Fpsa 3
0.01254
Jurs Pnsa 1
300.54
Jurs Pnsa 2
-541.624
Jurs Pnsa 3
-47.0079
Jurs Ppsa 1
113.034
Jurs Ppsa 3
5.18827
Jurs Wnsa 1
124.296
Jurs Wnsa 2
-224.002
Jurs Wnsa 3
-19.4413
Jurs Wpsa 1
46.7481
Jurs Wpsa 3
2.14573
Num Pi Bonds
0
Tcm Name En
Sophora tonkinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
65.636
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.251
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.306
Es Sum Sss Nh
0
Es Sum Ssss C
-0.758
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
-0.299
Admet Ext Ppb
-8.22507
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
4
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.28615
Shadow Xyfrac
0.73747
Shadow Xzfrac
0.66045
Shadow Yzfrac
0.6875
Strain Energy
7.19
Es Count Ss Ch2
9
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
280.179
Molecular Sasa
447.387
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3972
Shadow Ylength
8.47298
Shadow Zlength
6.23148
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1CC2C3CC(CN4C3C(CCC4)(CN2C(=O)C1)O)O
Molecular Savol
383.479
Molecule Weight
280.41
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.51665
Admet Solubility
-1.041
Canonical Smiles
C1CC2C3CC(CN4C3C(CCC4)(CN2C(=O)C1)O)O
Minimized Energy
25.74
Molecular Weight
280.180
Molecular Volume
231.18
Molecular Weight
280.363
Molecule Formula
C15H24N2O3
Num Macro Chains
0
Molecular Formula
C15H24N2O3
Molecular Formula
C15H24N2O3
Molecular Formula
C15H24N2O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
104.744
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
0.072
Admet Ext Hepatotoxic
-4.7919
Admet Unknown Alog P98
0
Molecular Surface Area
274.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
13.407
Fda Maximum Daily Dose (Fdamdd)
0.794
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9019
Admet Ext Ppb Applicability#Mdpvalue
0.001268
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
12.6732
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000384
Admet Ext Hepatotoxic Applicability#Mdpvalue
9e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.653