Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34241
- Core Entity Id
- 41255
- Source Entity Count
- 1
- Preferred Name
- Swainsonine
- Name En
- Pubchem Id
- 51683
- Smiles Canonical
- C1CC(C2C(C(CN2C1)O)O)O
- Molecular Formula
- C8H15NO3
- Molecular Weight
- 173.2120
- Inchikey
- FXUAIOOAOAVCGD-WCTZXXKLSA-N
- Inchi
- InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1
- Isomeric Smiles
- C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O
- Cas Id
- 72741-87-8
- Ob Score
- Mol Logp
- -1.4529
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4190
- Polar Surface Area
- 63.9300
- Molecular Volume
- 144.7400
- Alogp
- -0.9040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Swainsonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Swainsonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
swainsonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Swainsonine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Swainsonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,8R,8aR)-Octahydro-1,2,8-indolizinetriol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,8R,8aR)-Octahydro-1,2,8-indolizinetriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
72741-87-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
72741-87-8
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017554
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017554
Role
alias
Source
itcmdb_public
Preferred
No
Name
RSY4RK37KQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
RSY4RK37KQ
Role
alias
Source
HERB_v2
Preferred
No
Name
Swainsonine (Synthetic)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Swainsonine (Synthetic)
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridolgosir
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridolgosir
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tridolgosir [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridolgosir [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
淡黄苦马豆;山羊豆苦马豆;灰白苦玛豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN HUANG KU MA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellowish Swainsonia* ;DarIing Pea;Canescent Swainsonia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Swainsonine(1S,2R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol(1S,2R,8R,8aR)-Octahydro-1,2,8-indolizinetriol72741-87-8MFCD00017554RSY4RK37KQSwainsonine (Synthetic)TridolgosirTridolgosir [INN]淡黄苦马豆;山羊豆苦马豆;灰白苦玛豆DAN HUANG KU MA DOUYellowish Swainsonia* ;DarIing Pea;Canescent Swainsonia*
Cross References
Trusted external identifiers retained for this final record.
Cas
72741-87-8
Hit
C1037
Herb
HBIN045170
Npass
NPC233034
Tcmid
20484
Tcm Id
697
Pub Chem
51683
Tcmbank
TCMBANKIN018611TCMBANKIN051534
Itcmdb Generated
ITX-INGREDIENT-73DD913B3061
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.02905
Jy
2.14592
Bic
0.77163
Cic
0.72957
Phi
2.07948
Sic
0.79649
Log D
-1.573
Sc 0
12
Sc 1
13
Sc 2
19
Alog P
-0.904
Chi 0
8.71517
Chi 1
5.69837
Chi 2
5.31772
In Ch I
InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1
Mol Wt
173.212
Pmi X
46.9814
Cas Id
72741-87-8
Energy
23.28
Sc 3 C
5
Sc 3 P
26
Smiles
C1CC(C2C(C(CN2C1)O)O)O
Zagreb
64
Chi 3 C
0.94163
Chi 3 P
4.615
Chi V 0
6.92668
Chi V 1
4.48174
Chi V 2
3.75304
Kappa 1
8.59171
Kappa 2
3.04709
Kappa 3
1.33136
Mol Log P
-1.4529
Sc 3 Ch
0
Alog P Mr
43.117
Chi 3 Ch
0
Dipole X
-0.31291
Dipole Y
0.82091
Dipole Z
0.88676
Iac Mean
1.51939
In Ch Ikey
FXUAIOOAOAVCGD-WCTZXXKLSA-N
Is Chiral
0
Tcm Name
淡黄苦马豆;山羊豆苦马豆;灰白苦玛豆
Admet Bbb
-1.475
Chi V 3 C
0.51205
Chi V 3 P
2.92678
Es Sum D O
0
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
0
Hbd Count
3
Iac Total
41.0237
Jurs Rasa
0.56792
Jurs Rncg
0.25667
Jurs Rncs
11.4957
Jurs Rpcg
0.27744
Jurs Rpcs
3.28347
Jurs Rpsa
0.43207
Jurs Sasa
309.603
Jurs Tasa
175.831
Jurs Tpsa
133.772
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
43.5144
Shadow Xz
32.2201
Shadow Yz
25.511
Shadow Nu
1.74735
Tcm Name2
DAN HUANG KU MA DOU
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/7991.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.24826
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
28.409
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.43879
Kappa 2 Am
2.95704
Kappa 3 Am
1.2819
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.975
Jurs Dpsa 1
-162.272
Jurs Dpsa 3
58.5968
Jurs Fnsa 1
0.76206
Jurs Fnsa 2
-1.16186
Jurs Fnsa 3
-0.17467
Jurs Fpsa 1
0.23793
Jurs Fpsa 2
0.08503
Jurs Fpsa 3
0.01459
Jurs Pnsa 1
235.937
Jurs Pnsa 2
-359.714
Jurs Pnsa 3
-54.0769
Jurs Ppsa 1
73.6655
Jurs Ppsa 3
4.51988
Jurs Wnsa 1
73.0467
Jurs Wnsa 2
-111.368
Jurs Wnsa 3
-16.7423
Jurs Wpsa 1
22.807
Jurs Wpsa 3
1.39936
Num Pi Bonds
0
Tcm Name En
Yellowish Swainsonia* ;DarIing Pea;Canescent Swainsonia*
Admet Psa 2 D
65.799
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.084
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.137
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-0.904
Admet Ext Ppb
-8.12614
Drug Likeness
0.419
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
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
1.66058
Shadow Xyfrac
0.63269
Shadow Xzfrac
0.66036
Shadow Yzfrac
0.64814
Strain Energy
4.55
Es Count Ss Ch2
4
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
173.105
Molecular Sasa
326.288
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.23343
Shadow Ylength
7.44856
Shadow Zlength
5.28422
Admet Bbb Level
3
Isomeric Smiles
C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O
Molecular Savol
280.812
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.664904
Admet Solubility
0.762
Canonical Smiles
C1CC(C2C(C(CN2C1)O)O)O
Herb Alias Names
72741-87-8TridolgosirTridolgosir [INN](-)-SwainsonineSwainsonine (Synthetic)MFCD00017554RSY4RK37KQ(1S,2R,8R,8aR)-Octahydro-1,2,8-indolizinetriol(1S,2R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
Minimized Energy
18.73
Molecular Volume
144.74
Molecular Weight
173.21
Num Macro Chains
0
Molecular Formula
C8H15NO3
Molecular Formula
C8H15NO3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
118.281
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
0.666
Admet Ext Hepatotoxic
-5.55087
Admet Unknown Alog P98
0
Molecular Surface Area
172.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.362
Admet Ext Ppb Applicability#Md
9.63069
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1531
Admet Ext Ppb Applicability#Mdpvalue
0.965711
Molecular Fractional Polar Surface Area
0.37
Admet Ext Hepatotoxic Applicability#Md
6.03826
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01659
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999977