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Herb: 8Ingredient: 1Links: 8
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33626
- Core Entity Id
- 40570
- Source Entity Count
- 1
- Preferred Name
- Sophoranol
- Name En
- Pubchem Id
- 12442899
- Smiles Canonical
- C1CC2C3CCCN4C3C(CCC4)(CN2C(=O)C1)O
- Molecular Formula
- C15H24N2O2
- Molecular Weight
- 264.3690
- Inchikey
- VQYBAEAOOJBSTR-QHSBEEBCSA-N
- Inchi
- InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1
- Isomeric Smiles
- C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@](CCC4)(CN2C(=O)C1)O
- Cas Id
- 3411-37-8
- Ob Score
- 67.3194
- Mol Logp
- 0.9866
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7090
- Polar Surface Area
- 43.7800
- Molecular Volume
- 223.2900
- Alogp
- 0.6680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-sophoranol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sophoranol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sophoranol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sophoranol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sophoranol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Sophoranol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Sophoranol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7AR,13aR,13bR,13cR)-dodecahydro-7a-hydroxy-1H,5H,10H-dipyrido[2,1-f:3 inverted exclamation marka,2 inverted exclamation marka,1 inverted exclamation marka-ij][1,6]naphthyridin-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7AR,13aR,13bR,13cR)-dodecahydro-7a-hydroxy-1H,5H,10H-dipyrido[2,1-f:3 inverted exclamation marka,2 inverted exclamation marka,1 inverted exclamation marka-ij][1,6]naphthyridin-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3411-37-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3411-37-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxymatrine
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxymatrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760715
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760715
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80905
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80905
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3590537
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3590537
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8019
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8019
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL564487
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL564487
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-5alpha-hydroxymatrine [(+)-sophoranol];(+)-sophoranol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘;山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens;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
2.清热燥湿药(10-10);3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
411S378
Role
alias
Source
TCMBank
Preferred
No
Name
C17069
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-505
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-sophoranol(7AR,13aR,13bR,13cR)-dodecahydro-7a-hydroxy-1H,5H,10H-dipyrido[2,1-f:3 inverted exclamation marka,2 inverted exclamation marka,1 inverted exclamation marka-ij][1,6]naphthyridin-10-one3411-37-85-HydroxymatrineAKOS040760715CHEBI:80905CHEMBL3590537FS-8019SCHEMBL564487(+)-5alpha-hydroxymatrine [(+)-sophoranol];(+)-sophoranol苦蔘;山豆根Sophora flavescens;Sophora tonkinensis2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10);3.清热解毒药(30-30)heat-clearing and dampness-drying medicinal411S378C17069MolPort-039-338-505
Cross References
Trusted external identifiers retained for this final record.
Cas
3411-37-8
Herb
HBIN044383HBIN011697HBIN044384HBIN044399
Npass
NPC124359
Tcmid
2008031216
Tcmsp
MOL003663MOL003677MOL006567MOL006649
Sym Map
SMIT00538SMIT08170SMIT08229
Tcm Id
88724977
Pub Chem
12442899
Tcmbank
TCMBANKIN046267TCMBANKIN054282TCMBANKIN058596
Etcm Ingredient
(+)-sophoranol
Itcmdb Generated
ITX-INGREDIENT-5B565475E02FITX-INGREDIENT-AE91CD4765DCITX-INGREDIENT-3FF3374CFAC4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.36609
Jx
1.66372
Jy
1.7296
Bic
0.74412
Cic
0.88183
Phi
2.68058
Sic
0.7924
Log D
-0.893
Sc 0
19
Sc 1
22
Sc 2
34
Type
Other ingredients
Alog P
0.668
Chi 0
13.0352
Chi 1
9.18929
Chi 2
8.8669
In Ch I
InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1
Mol Wt
264.3689999999999
Pmi X
116.772
Cas Id
3411-37-8
Energy
30.47
Sc 3 C
10
Sc 3 P
50
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])([H])C4([H])[H])N4C([H])([H])C1([H])[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.70942
Chi 3 P
7.93878
Chi V 0
11.553
Chi V 1
7.94891
Chi V 2
6.97523
C Count
15
Kappa 1
12.719
Kappa 2
4.5
Kappa 3
1.84319
Mol Log P
0.9865999999999999
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.688
Chi 3 Ch
0
Dipole X
1.33824
Dipole Y
-3.2056
Dipole Z
0.6869
Iac Mean
1.41132
In Ch Ikey
VQYBAEAOOJBSTR-QHSBEEBCSA-N
Is Chiral
0
Ob Score
67.3193633367.31936333;22.91764564;55.41661572
Suppress
0
Tcm Name
苦参
Admet Bbb
-0.657
Chi V 3 C
1.03967
Chi V 3 P
5.93687
Es Sum D O
12.207
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
1
Hbd Count
0
Iac Total
60.6869
Jurs Rasa
0.77847
Jurs Rncg
0.26061
Jurs Rncs
9.27084
Jurs Rpcg
0.47199
Jurs Rpcs
2.96399
Jurs Rpsa
0.22152
Jurs Sasa
400.23
Jurs Tasa
311.569
Jurs Tpsa
88.6609
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
64.0289
Shadow Xz
40.5571
Shadow Yz
34.5221
Shadow Nu
1.78839
Tcm Name2
KU SHEN
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2007_3d_all/20096.mol2
Reference
6, 660, 1521, 5508
Chi V 3 Ch
0
Dipole Mag
3.54098
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
11.117
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1551
Kappa 2 Am
4.1901
Kappa 3 Am
1.68849
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
0.283
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.563
Jurs Dpsa 1
-270.289
Jurs Dpsa 3
37.0732
Jurs Fnsa 1
0.83766
Jurs Fnsa 2
-1.24251
Jurs Fnsa 3
-0.08461
Jurs Fpsa 1
0.16233
Jurs Fpsa 2
0.0738
Jurs Fpsa 3
0.00802
Jurs Pnsa 1
335.259
Jurs Pnsa 2
-497.289
Jurs Pnsa 3
-33.8612
Jurs Ppsa 1
64.9705
Jurs Ppsa 3
3.21203
Jurs Wnsa 1
134.181
Jurs Wnsa 2
-199.03
Jurs Wnsa 3
-13.5523
Jurs Wpsa 1
26.0031
Jurs Wpsa 3
1.28555
Num Pi Bonds
0
Tcm Name En
Lightyellow Sophora
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
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
10.134
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.241
Es Sum Sss Nh
0
Es Sum Ssss C
-0.633
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
0.668
Admet Ext Ppb
-6.95771
Drug Likeness
0.709
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
2.23689
Shadow Xyfrac
0.72102
Shadow Xzfrac
0.64716
Shadow Yzfrac
0.69523
Strain Energy
5.69
Es Count Ss Ch2
10
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
264.184
Molecular Sasa
442.16
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5866
Shadow Ylength
8.38823
Shadow Zlength
5.9196
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@](CCC4)(CN2C(=O)C1)O
Molecular Savol
378.21
Molecule Weight
264.41
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.61375
Admet Solubility
-2.151
Canonical Smiles
C1CC2C3CCCN4C3C(CCC4)(CN2C(=O)C1)O
Herb Alias Names
3411-37-8(+)-Sophoranol5-Hydroxymatrine(7AR,13aR,13bR,13cR)-dodecahydro-7a-hydroxy-1H,5H,10H-dipyrido[2,1-f:3 inverted exclamation marka,2 inverted exclamation marka,1 inverted exclamation marka-ij][1,6]naphthyridin-10-oneSCHEMBL564487CHEMBL3590537CHEBI:80905AKOS040760715FS-8019
Minimized Energy
24.78
Molecular Weight
264.180
Molecular Volume
223.29
Molecular Weight
264.363
Molecule Formula
C15H24N2O2
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
-0.664
Admet Ext Hepatotoxic
-4.55066
Admet Unknown Alog P98
0
Molecular Surface Area
263.91
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
0.156
Admet Ext Ppb Applicability#Md
12.7175
Fda Maximum Daily Dose (Fdamdd)
0.386
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5889
Admet Ext Ppb Applicability#Mdpvalue
0.014064
Molecular Fractional Polar Surface Area
0.165
Admet Ext Hepatotoxic Applicability#Md
12.1215
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000073
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000098
Quantitative Estimate Of Drug Likeness（Qed）
0.709