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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21828
- Core Entity Id
- 27448
- Source Entity Count
- 1
- Preferred Name
- Hygrine
- Name En
- Pubchem Id
- 440933
- Smiles Canonical
- CC(=O)C[C@H]1CCCN1C
- Molecular Formula
- C8H15NO
- Molecular Weight
- 141.2140
- Inchikey
- ADKXZIOQKHHDNQ-MRVPVSSYSA-N
- Inchi
- InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1
- Isomeric Smiles
- CC(=O)C[C@H]1CCCN1C
- Cas Id
- Ob Score
- Mol Logp
- 1.0597
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5730
- Polar Surface Area
- 20.3100
- Molecular Volume
- 132.7400
- Alogp
- 0.6390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hygrine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hygrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hygrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hygrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hygrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
束花石斛; 假酸浆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHU HUA SHI HU; JIA SUAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GoIdenfIower Dendrobium; Apple of Peru
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Hygrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Hygrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-N-Methyl-2-acetonylpyrrolidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-N-Methyl-2-acetonylpyrrolidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Hygrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Hygrine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
496-49-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
496-49-1
Role
alias
Source
HERB_v2
Preferred
No
Name
49H1LNM62X
Role
alias
Source
itcmdb_public
Preferred
No
Name
49H1LNM62X
Role
alias
Source
HERB_v2
Preferred
No
Name
HYGRINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
HYGRINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-49H1LNM62X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-49H1LNM62X
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
束花石斛; 假酸浆SHU HUA SHI HU; JIA SUAN JIANGGoIdenfIower Dendrobium; Apple of Peru(+)-Hygrine(+)-N-Methyl-2-acetonylpyrrolidine(R)-(+)-Hygrine1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one496-49-149H1LNM62XHYGRINE [MI]UNII-49H1LNM62X
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029777
Npass
NPC35267
Tcmid
10834
Sym Map
SMIT24556
Tcm Id
3631
Pub Chem
440933
Tcmbank
TCMBANKIN013980TCMBANKIN056167
Itcmdb Generated
ITX-INGREDIENT-D259656D481BITX-INGREDIENT-DFBBB11149C2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.25596
Jy
2.35142
Bic
0.90243
Cic
0.19999
Phi
2.43583
Sic
0.93979
Log D
-0.87
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
0.639
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.29781
In Ch I
InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1
Mol Wt
141.214
Pmi X
26.4301
Energy
17.14
Sc 3 C
3
Sc 3 P
14
Smiles
C1([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C(=O)C([H])([H])[H])N1C([H])([H])[H]CC(=O)CC1CCCN1C
Zagreb
46
Chi 3 C
0.81061
Chi 3 P
2.81327
Chi V 0
6.76123
Chi V 1
3.89581
Chi V 2
3.18279
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
1.0597
Sc 3 Ch
0
Version
v2
Alog P Mr
41.533
Chi 3 Ch
0
Dipole X
-2.13724
Dipole Y
-0.75432
Dipole Z
0.268
Iac Mean
1.33972
In Ch Ikey
ADKXZIOQKHHDNQ-MRVPVSSYSA-N
Is Chiral
0
Suppress
0
Tcm Name
束花石斛; 假酸浆
Admet Bbb
-0.283
Chi V 3 C
0.45601
Chi V 3 P
2.19459
Es Sum D O
10.718
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
33.493
Jurs Rasa
0.85671
Jurs Rncg
0.43392
Jurs Rncs
2.65741
Jurs Rpcg
0.77697
Jurs Rpcs
5.25445
Jurs Rpsa
0.14328
Jurs Sasa
304.474
Jurs Tasa
260.848
Jurs Tpsa
43.6253
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.6464
Shadow Xz
30.5503
Shadow Yz
22.4753
Shadow Nu
2.11583
Tcm Name2
SHU HUA SHI HU; JIA SUAN JIANG
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/4207.mol2
Reference
6660
Chi V 3 Ch
0
Dipole Mag
2.28222
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
7.73384
Kappa 2 Am
3.14958
Kappa 3 Am
2.07764
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
0.318
Es Sum S Ch3
3.77
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.279
Jurs Dpsa 1
-236.846
Jurs Dpsa 3
18.2924
Jurs Fnsa 1
0.88894
Jurs Fnsa 2
-0.62065
Jurs Fnsa 3
-0.05537
Jurs Fpsa 1
0.11105
Jurs Fpsa 2
0.01871
Jurs Fpsa 3
0.00471
Jurs Pnsa 1
270.66
Jurs Pnsa 2
-188.972
Jurs Pnsa 3
-16.8569
Jurs Ppsa 1
33.8137
Jurs Ppsa 3
1.4355
Jurs Wnsa 1
82.4088
Jurs Wnsa 2
-57.5368
Jurs Wnsa 3
-5.13247
Jurs Wpsa 1
10.2954
Jurs Wpsa 3
0.43707
Num Pi Bonds
0
Tcm Name En
GoIdenfIower Dendrobium; Apple of Peru
Admet Psa 2 D
20.653
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
4.373
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.539
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
0.64
Admet Ext Ppb
-4.32046
Drug Likeness
0.573
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
2
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
2
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
5
Organic Count
10
Rad Of Gyration
1.61781
Shadow Xyfrac
0.63252
Shadow Xzfrac
0.71105
Shadow Yzfrac
0.70531
Strain Energy
2.17
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
141.115
Molecular Sasa
325.308
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.53451
Shadow Ylength
7.07142
Shadow Zlength
4.50626
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C[C@H]1CCCN1C
Molecular Savol
279.248
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.133316
Admet Solubility
-1.25
Canonical Smiles
CC(=O)CC1CCCN1C
Herb Alias Names
496-49-1(+)-Hygrine(R)-(+)-Hygrine(R)-hygrine1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one(+)-N-Methyl-2-acetonylpyrrolidineUNII-49H1LNM62X49H1LNM62XHYGRINE [MI]
Minimized Energy
14.97
Molecular Volume
132.74
Molecular Weight
141.21 g/mol141.211
Num Macro Chains
0
Molecular Formula
C8H15NO
Molecular Formula
C8H15NO
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
38.6157
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.724
Admet Ext Hepatotoxic
-8.12416
Admet Unknown Alog P98
0
Molecular Surface Area
174.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
20.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.118
Admet Ext Ppb Applicability#Md
10.5239
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4953
Admet Ext Ppb Applicability#Mdpvalue
0.724834
Molecular Fractional Polar Surface Area
0.116
Admet Ext Hepatotoxic Applicability#Md
8.67627
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.05394
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.620983