Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38487
- Core Entity Id
- 65192
- Source Entity Count
- 1
- Preferred Name
- (+)-14alpha-hydroxymatrine
- Name En
- Pubchem Id
- 15385683
- Smiles Canonical
- C1CC2CN3C(CCC(C3=O)O)C4C2N(C1)CCC4
- Molecular Formula
- C15H24N2O2
- Molecular Weight
- 264.3690
- Inchikey
- WZKRTWRYJWGESZ-MRTXSQPYSA-N
- Inchi
- InChI=1S/C15H24N2O2/c18-13-6-5-12-11-4-2-8-16-7-1-3-10(14(11)16)9-17(12)15(13)19/h10-14,18H,1-9H2/t10-,11+,12+,13+,14-/m0/s1
- Isomeric Smiles
- C1C[C@H]2CN3[C@H](CC[C@H](C3=O)O)[C@@H]4[C@H]2N(C1)CCC4
- Cas Id
- Ob Score
- 35.7260
- Mol Logp
- 0.8425
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7050
- Polar Surface Area
- 43.7800
- Molecular Volume
- 220.2000
- Alogp
- 0.6300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-14Alpha-Hydroxymatrine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-14Alpha-Hydroxymatrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-14alpha-hydroxymatrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-14alpha-hydroxymatrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-14alpha-hydroxymatrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-14alpha-hydroxymatrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001362
Tcmsp
MOL006561
Sym Map
SMIT08165
Pub Chem
15385683
Tcmbank
TCMBANKIN045312
Etcm Ingredient
(+)-14alpha-hydroxymatrine
Itcmdb Generated
ITX-INGREDIENT-8BFD9B7D32F3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.11583
Jx
1.60052
Jy
1.66175
Bic
0.6888
Cic
1.13209
Phi
2.84866
Sic
0.73349
Log D
-0.931
Sc 0
19
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
0.63
Chi 0
12.9828
Chi 1
9.25402
Chi 2
8.60033
In Ch I
InChI=1S/C15H24N2O2/c18-13-6-5-12-11-4-2-8-16-7-1-3-10(14(11)16)9-17(12)15(13)19/h10-14,18H,1-9H2/t10-,11+,12+,13+,14-/m0/s1
Mol Wt
264.369
Pmi X
106.16
Energy
28.49
Sc 3 C
8
Sc 3 P
49
Smiles
C1CC2CN3C(CCC(C3=O)O)C4C2N(C1)CCC4
Zagreb
110
37 Flag
37
Chi 3 C
1.28084
Chi 3 P
8.0483
Chi V 0
11.5006
Chi V 1
7.98092
Chi V 2
6.88604
C Count
15
Kappa 1
12.719
Kappa 2
4.77685
Kappa 3
1.9192
Mol Log P
0.8424999999999996
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.939
Chi 3 Ch
0
Dipole X
1.86049
Dipole Y
-3.96513
Dipole Z
0.72525
Iac Mean
1.41132
In Ch Ikey
WZKRTWRYJWGESZ-MRTXSQPYSA-N
Is Chiral
0
Ob Score
35.72635.72646135.72646117
Suppress
0
Admet Bbb
-0.669
Chi V 3 C
0.8586
Chi V 3 P
5.97608
Es Sum D O
12.257
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
1
Hbd Count
1
Iac Total
60.6869
Jurs Rasa
0.76667
Jurs Rncg
0.25696
Jurs Rncs
11.0132
Jurs Rpcg
0.55186
Jurs Rpcs
3.06565
Jurs Rpsa
0.23332
Jurs Sasa
402.607
Jurs Tasa
308.67
Jurs Tpsa
93.9365
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
64.8099
Shadow Xz
41.7706
Shadow Yz
31.5135
Shadow Nu
2.096
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/(+)-14alpha-hydroxymatrine.mol2
Chi V 3 Ch
0
Dipole Mag
4.43955
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
9.835
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1551
Kappa 2 Am
4.45282
Kappa 3 Am
1.75899
Num Hdonors
1
Num Chains
2
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
0.011
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.754
Jurs Dpsa 1
-308.895
Jurs Dpsa 3
39.7879
Jurs Fnsa 1
0.88361
Jurs Fnsa 2
-1.31866
Jurs Fnsa 3
-0.08945
Jurs Fpsa 1
0.11638
Jurs Fpsa 2
0.05131
Jurs Fpsa 3
0.00937
Jurs Pnsa 1
355.751
Jurs Pnsa 2
-530.899
Jurs Pnsa 3
-36.0129
Jurs Ppsa 1
46.8561
Jurs Ppsa 3
3.77495
Jurs Wnsa 1
143.228
Jurs Wnsa 2
-213.744
Jurs Wnsa 3
-14.4991
Jurs Wpsa 1
18.8646
Jurs Wpsa 3
1.51982
Num Pi Bonds
0
Admet Psa 2 D
44.821
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
10.229
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.744
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
0.63
Admet Ext Ppb
-2.87952
Drug Likeness
0.705
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
3
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
19
Rad Of Gyration
2.38389
Shadow Xyfrac
0.70824
Shadow Xzfrac
0.74195
Shadow Yzfrac
0.72182
Strain Energy
5.17
Es Count Ss Ch2
9
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
264.184
Molecular Sasa
444.406
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8628
Shadow Ylength
8.42394
Shadow Zlength
5.18262
Admet Bbb Level
3
Isomeric Smiles
C1C[C@H]2CN3[C@H](CC[C@H](C3=O)O)[C@@H]4[C@H]2N(C1)CCC4
Molecular Savol
380.306
Molecule Weight
264.41
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.12374
Admet Solubility
-2.121
Canonical Smiles
C1CC2CN3C(CCC(C3=O)O)C4C2N(C1)CCC4
Minimized Energy
23.32
Molecular Weight
264.180
Molecular Volume
220.2
Molecular Weight
264.36 g/mol
Num Macro Chains
0
Molecular Formula
C15H24N2O2
Molecular Formula
C15H24N2O2
Molecular Formula
C15H24N2O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
69.2423
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.736
Admet Ext Hepatotoxic
-5.22273
Admet Unknown Alog P98
0
Molecular Surface Area
257.53
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
43.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.155
Admet Ext Ppb Applicability#Md
13.5474
Fda Maximum Daily Dose (Fdamdd)
0.727
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5995
Admet Ext Ppb Applicability#Mdpvalue
0.000727
Molecular Fractional Polar Surface Area
0.169
Admet Ext Hepatotoxic Applicability#Md
8.74307
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.587645
Quantitative Estimate Of Drug Likeness（Qed）
0.705