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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9118
- Core Entity Id
- 13301
- Source Entity Count
- 1
- Preferred Name
- 9alpha-hydroxysophoramine
- Name En
- Pubchem Id
- 12133310
- Smiles Canonical
- O=C1C=CC[C@@H]2[C@H]3C[C@H](O)CN4CCC[C@@H](CN12)[C@@H]34
- Molecular Formula
- C15H20N2O2
- Molecular Weight
- 260.3370
- Inchikey
- HAPHBHKQJIPUEP-WHPHWUKISA-N
- Inchi
- InChI=1S/C15H20N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h1,4-5,10-12,15,18H,2-3,6-9H2
- Isomeric Smiles
- C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CC(C4)O
- Cas Id
- Ob Score
- 35.2265
- Mol Logp
- 0.6185
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6960
- Polar Surface Area
- 43.7800
- Molecular Volume
- 208.8800
- Alogp
- 0.1770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-9Alpha-Hydroxysophoramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-9alpha-hydroxysophoramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-9alpha-hydroxysophoramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-9alpha-hydroxysophoramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-9alpha-hydroxysophoramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lightyellow Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-9alpha-hydroxysophocarpine
Role
alias
Source
TCMBank
Preferred
No
Name
9??-Hydroxysophocarpine
Role
alias
Source
itcmdb_public
Preferred
No
Name
9??-Hydroxysophocarpine
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734112
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734112
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL382625
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL382625
Role
alias
Source
itcmdb_public
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
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-9Alpha-Hydroxysophoramine苦参苦蔘KU SHENLightyellow SophoraSophora flavescens(-)-9alpha-hydroxysophocarpine9??-HydroxysophocarpineAKOS040734112CHEMBL3826252.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014055HBIN014056
Npass
NPC241069NPC91036
Tcmid
1033510713312723702037022
Tcmsp
MOL006570
Sym Map
SMIT08173SMIT15914
Pub Chem
121333105318343
Tcmbank
TCMBANKIN021820TCMBANKIN054298
Etcm Ingredient
(-)-9alpha-hydroxysophoramine9-alpha-Hydroxysophoramine9alpha-Hydroxysophoramine
Itcmdb Generated
ITX-INGREDIENT-09C43C869D8FITX-INGREDIENT-9C5C26664A74ITX-INGREDIENT-CABE39EBDFEEITX-INGREDIENT-EABD94293A33ITX-INGREDIENT-FBC15E11E339
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.511083.78714
Jx
1.641921.68942
Jy
1.704311.75284
Bic
0.765780.81551
Cic
0.460780.73684
Phi
2.570752.70747
Sic
0.826540.89152
Log D
-1.133-1.379
Sc 0
19
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
0.1770.427
Chi 0
12.9828
Chi 1
9.23718
Chi 2
8.74044
In Ch I
InChI=1S/C15H20N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h1,4-5,10-12,15,18H,2-3,6-9H2InChI=1S/C15H22N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h1,5,10-13,15,18H,2-4,6-9H2/t10-,11-,12+,13+,15-/m0/s1
Mol Wt
260.3369999999999262.353
Pmi X
115.389122.177
Energy
0.7932.12
Sc 3 C
8
Sc 3 P
48
Smiles
C1([H])([H])[C@]2([H])[C@@]([H])([C@@]([H])([C@]3([H])N(C(=O)C([H])=C([H])C3([H])[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])C4([H])[H])N4C([H])([H])C1([H])[H]C1([H])=C([H])C([H])=C([C@]2([H])[C@]([H])(N(C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])[C@]3([H])C4([H])[H])N4C1=O
Zagreb
110
37 Flag
37
Chi 3 C
1.37707
Chi 3 P
7.71515
Chi V 0
11.03411.2411
Chi V 1
7.357017.63075
Chi V 2
6.283346.63723
C Count
15
Kappa 1
12.719
Kappa 2
4.77685
Kappa 3
2
Mol Log P
0.61849999999999980.7907
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.97775.47
Chi 3 Ch
0
Dipole X
1.836034.47972
Dipole Y
-3.979690.15323
Dipole Z
0.664051.47773
Iac Mean
1.437771.46381
In Ch Ikey
HAPHBHKQJIPUEP-WHPHWUKISA-NZOODLPNNEYPMNC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.2265409535.227
Suppress
0
Tcm Name
苦参苦蔘
Admet Bbb
-0.731-0.808
Chi V 3 C
0.835080.89641
Chi V 3 P
5.188855.59987
Es Sum D O
12.06712.108
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
1
Hbd Count
1
Iac Total
57.088858.9488
Jurs Rasa
0.755260.75664
Jurs Rncg
0.266120.27133
Jurs Rncs
10.892311.687
Jurs Rpcg
0.584310.59383
Jurs Rpcs
4.733045.08056
Jurs Rpsa
0.243350.24473
Jurs Sasa
400.056402.201
Jurs Tasa
302.149304.323
Jurs Tpsa
97.878397.9069
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
64.950966.7692
Shadow Xz
36.430938.2285
Shadow Yz
30.649633.4097
Shadow Nu
1.82892.09189
Tcm Name2
KU SHEN
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/(-)-9alpha-hydroxysophoramine.mol2/TCM_database/2003_3d_all/4175.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.432814.71964
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
10.12510.153
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.676411.9155
Kappa 2 Am
4.183164.31722
Kappa 3 Am
1.698031.76538
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
3.7585.596
Es Sum Dss C
0.1871.257
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.4184.597
Jurs Dpsa 1
-151.767-234.582
Jurs Dpsa 3
40.575340.5799
Jurs Fnsa 1
0.689680.79162
Jurs Fnsa 2
-0.99577-1.16537
Jurs Fnsa 3
-0.08929-0.08975
Jurs Fpsa 1
0.208370.31031
Jurs Fpsa 2
0.083560.12866
Jurs Fpsa 3
0.011150.01213
Jurs Pnsa 1
275.912318.392
Jurs Pnsa 2
-398.364-468.71
Jurs Pnsa 3
-35.7197-36.0942
Jurs Ppsa 1
124.14483.8096
Jurs Ppsa 3
4.485774.85562
Jurs Wnsa 1
110.38128.058
Jurs Wnsa 2
-159.368-188.516
Jurs Wnsa 3
-14.2899-14.5171
Jurs Wpsa 1
33.708349.6648
Jurs Wpsa 3
1.804181.94252
Num Pi Bonds
0
Tcm Name En
Lightyellow Sophora Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
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
5.9967.206
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.2041.821
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
0.1770.427
Admet Ext Ppb
-5.08159-5.1196
Drug Likeness
0.6960.75
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
23
Es Count Dss C
12
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
34
Num Fragments
1
Num Hydrogens
2022
Num Ring Bonds
20
Organic Count
19
Rad Of Gyration
2.3292.48263
Shadow Xyfrac
0.737720.74955
Shadow Xzfrac
0.668260.67094
Shadow Yzfrac
0.705140.7084
Strain Energy
2.796.22
Es Count Ss Ch2
67
Es Count Ss Nh2
0
Es Count Sss Ch
45
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
260.152262.168
Molecular Sasa
433.641437.945
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.228510.6577
Shadow Ylength
8.471678.49216
Shadow Zlength
5.094755.5927
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CC(C4)OC1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)C[C@H](C4)O
Molecular Savol
376.718378.02
Molecule Weight
262.39
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.54635-5.29232
Admet Solubility
-1.716-1.933
Canonical Smiles
C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CC(C4)OC1CC2CN3C(CC=CC3=O)C4C2N(C1)CC(C4)O
Herb Alias Names
9??-HydroxysophocarpineCHEMBL382625AKOS040734112
Minimized Energy
-225.9
Molecular Weight
260.150262.170
Molecular Volume
208.88215.06
Molecular Weight
260.332262.347
Num Macro Chains
0
Molecular Formula
C15H20N2O2C15H22N2O2
Molecular Formula
C15H20N2O2C15H22N2O2
Molecular Formula
C15H20N2O2C15H22N2O2
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
-0.584-0.604
Admet Ext Hepatotoxic
-4.05892-5.2967
Admet Unknown Alog P98
0
Molecular Surface Area
249.41253.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.1580.159
Admet Ext Ppb Applicability#Md
12.955714.5416
Fda Maximum Daily Dose (Fdamdd)
0.7870.9390.940
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
13.758314.3912
Admet Ext Ppb Applicability#Mdpvalue
0.0000080.006519
Molecular Fractional Polar Surface Area
0.1720.175
Admet Ext Hepatotoxic Applicability#Md
10.4038.94081
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000481e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0346610.487004
Quantitative Estimate Of Drug Likeness（Qed）
0.6960.750