Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Reference: 3Target: 8Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33634
- Core Entity Id
- 40579
- Source Entity Count
- 1
- Preferred Name
- Sophoridine
- Name En
- Pubchem Id
- 165549
- 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-BHPKHCPMSA-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+/m1/s1
- Isomeric Smiles
- C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@H](CCC4)CN2C(=O)C1
- Cas Id
- 6882-68-4
- Ob Score
- 60.0700
- 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
- 214.3700
- Alogp
- 1.4170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-sophoridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-sophoridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sophoridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sophoridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sophoridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)Sophoridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)Sophoridine
Role
alias
Source
HERB_v2
Preferred
No
Name
(41S,7aR,13aR,13bR)-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
(41S,7aR,13aR,13bR)-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
(5-beta)-Matridin-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5-beta)-Matridin-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Epidihydrosophocarpine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Epidihydrosophocarpine
Role
alias
Source
HERB_v2
Preferred
No
Name
6882-68-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6882-68-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6882-68-4 (free)
Role
alias
Source
HERB_v2
Preferred
No
Name
6882-68-4 (free)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sophoridin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sophoridin
Role
alias
Source
HERB_v2
Preferred
No
Name
W5S1M800J7
Role
alias
Source
HERB_v2
Preferred
No
Name
W5S1M800J7
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
Name
苦都根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU DOU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Foxtail-like Sophora Root*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Matrine
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.-Matrine
Role
alias
Source
TCMBank
Preferred
No
Name
1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, dodecahydro-
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,5,6,6a,10,11,11a,11b,11c-Decahydro-4H,7H-3a,7a-diaza-1H-benzo[de]anthracene-8(9H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1610
Role
alias
Source
TCMBank
Preferred
No
Name
6.beta.,7.beta.-Matrine
Role
alias
Source
TCMBank
Preferred
No
Name
83148-91-8
Role
alias
Source
TCMBank
Preferred
No
Name
AB00397099-11
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L63MI
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000591194
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS017259293
Role
alias
Source
TCMBank
Preferred
No
Name
ALBB-020900
Role
alias
Source
TCMBank
Preferred
No
Name
BAS 02913238
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1021
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1733145
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro-5-episophocarpine
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecahydro-3a,7a-diaza-benzo[de]anthracen-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0603438
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0628171
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0696735
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1611N16
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2269A14
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1489142812
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD02735434
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000029265
Role
alias
Source
TCMBank
Preferred
No
Name
Matrene, (+)-
Role
alias
Source
TCMBank
Preferred
No
Name
Matridin-15-one
Role
alias
Source
TCMBank
Preferred
No
Name
Matridin-15-one, (5-beta)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-985-870
Role
alias
Source
TCMBank
Preferred
No
Name
NEW BASE STRUCTURE
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-143088
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-318810
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_680866
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_860679
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100583
Role
alias
Source
TCMBank
Preferred
No
Name
SC-25809
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8260145
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000011610
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000601144
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000601144-3
Role
alias
Source
TCMBank
Preferred
No
Name
W-3063
Role
alias
Source
TCMBank
Preferred
No
Name
ZSBXGIUJOOQZMP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AN036540
Role
alias
Source
TCMBank
Preferred
No
Name
dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one
Role
alias
Source
TCMBank
Preferred
No
Name
l-Sophoridine
Role
alias
Source
TCMBank
Preferred
No
Name
regid845916
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-sophoridine苦蔘Sophora flavescens(-)Sophoridine(41S,7aR,13aR,13bR)-dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one(5-beta)-Matridin-15-one5-Epidihydrosophocarpine6882-68-46882-68-4 (free)SophoridinW5S1M800J72.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal苦都根KU DOU GENFoxtail-like Sophora Root*(+)-Matrine.alpha.-Matrine1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, dodecahydro-2,3,5,6,6a,10,11,11a,11b,11c-Decahydro-4H,7H-3a,7a-diaza-1H-benzo[de]anthracene-8(9H)-one4CN-16106.beta.,7.beta.-Matrine83148-91-8AB00397099-11AC1L63MIAKOS000591194AKOS017259293ALBB-020900BAS 02913238BB_NC-1021CHEMBL1733145Dihydro-5-episophocarpineDodecahydro-3a,7a-diaza-benzo[de]anthracen-8-oneFT-0603438FT-0628171FT-0696735HMS1611N16HMS2269A14MCULE-1489142812MFCD02735434MLS000029265Matrene, (+)-Matridin-15-oneMatridin-15-one, (5-beta)- (9CI)MolPort-001-985-870NEW BASE STRUCTURENSC-143088NSC-318810Oprea1_680866Oprea1_860679Q-100583SC-25809SCHEMBL8260145SMR000011610SR-01000601144SR-01000601144-3W-3063ZSBXGIUJOOQZMP-UHFFFAOYSA-NZX-AN036540dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-onel-Sophoridineregid845916
Cross References
Trusted external identifiers retained for this final record.
Cas
6882-68-4
Hit
C0669
Herb
HBIN044394
Npass
NPC48448
Tcmid
20084
Tcmsp
MOL003680
Sym Map
SMIT00187
Tcm Id
88124980
Pub Chem
165549
Tcmbank
TCMBANKIN026152TCMBANKIN036859
Etcm Ingredient
(-)-sophoridine
Itcmdb Generated
ITX-INGREDIENT-4B179D831505ITX-INGREDIENT-CA063993CBC5
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
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+/m1/s1
Mol Wt
248.3699999999999
Pmi X
95.582
Cas Id
6882-68-4
Energy
23.08
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]
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
1.81829
Dipole Y
-4.36563
Dipole Z
-0.6308
Iac Mean
1.3294
In Ch Ikey
ZSBXGIUJOOQZMP-BHPKHCPMSA-N
Is Chiral
0
Ob Score
60.0760.07032754
Suppress
0
Tcm Name
苦蔘
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
0.86358
Jurs Rncg
0.26214
Jurs Rncs
0.80268
Jurs Rpcg
0.70117
Jurs Rpcs
4.91121
Jurs Rpsa
0.13641
Jurs Sasa
391.271
Jurs Tasa
337.895
Jurs Tpsa
53.3755
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
65.4233
Shadow Xz
41.2888
Shadow Yz
31.6651
Shadow Nu
2.14311
Tcm Name2
KU 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/(-)-sophoridine.mol2
Reference
1521, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
4.77103
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
-240.075
Jurs Dpsa 3
24.1745
Jurs Fnsa 1
0.80678
Jurs Fnsa 2
-0.92236
Jurs Fnsa 3
-0.05398
Jurs Fpsa 1
0.19321
Jurs Fpsa 2
0.0591
Jurs Fpsa 3
0.0078
Jurs Pnsa 1
315.673
Jurs Pnsa 2
-360.89
Jurs Pnsa 3
-21.1206
Jurs Ppsa 1
75.5977
Jurs Ppsa 3
3.05391
Jurs Wnsa 1
123.514
Jurs Wnsa 2
-141.206
Jurs Wnsa 3
-8.26389
Jurs Wpsa 1
29.5792
Jurs Wpsa 3
1.1949
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
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
2.2684
Shadow Xyfrac
0.70105
Shadow Xzfrac
0.73146
Shadow Yzfrac
0.72719
Strain Energy
7.77
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
10.9987
Shadow Ylength
8.48471
Shadow Zlength
5.1321
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying 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
6882-68-4Sophoridin5-Epidihydrosophocarpine(5-beta)-Matridin-15-one(-)SophoridineW5S1M800J76882-68-4 (free)(5beta)-matridin-15-one(41S,7aR,13aR,13bR)-dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one
Minimized Energy
15.31
Molecular Weight
248.190
Molecular Volume
214.37
Molecular Weight
248.364
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)
0.259
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