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Herb: 11Ingredient: 1Target: 4Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15646
- Core Entity Id
- 20557
- Source Entity Count
- 1
- Preferred Name
- Cuscohygrine
- Name En
- Pubchem Id
- 1201543
- Smiles Canonical
- CN1CCC[C@@H]1CC(=O)C[C@@H]1CCCN1C
- Molecular Formula
- C13H24N2O
- Molecular Weight
- 224.3480
- Inchikey
- ZEBIACKKLGVLFZ-TXEJJXNPSA-N
- Inchi
- InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+
- Isomeric Smiles
- CN1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C
- Cas Id
- 454-14-8
- Ob Score
- 17.7366
- Mol Logp
- 1.5241
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7230
- Polar Surface Area
- 23.5500
- Molecular Volume
- 208.8800
- Alogp
- 1.3830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-Bis[(2R)-1-Methylpyrrolidin-2-Yl]Acetone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,3-Bis[(2R)-1-Methylpyrrolidin-2-Yl]Acetone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-bis[(2R)-1-methylpyrrolidin-2-yl]acetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-bis[(2R)-1-methylpyrrolidin-2-yl]acetone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-bis[(2r)-1-methylpyrrolidin-2-yl]acetone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-bis[(2r)-1-methylpyrrolidin-2-yl]acetone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cuscohygrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cuscohygrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cuscohygrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cuscohygrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cuscohygrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
古柯;泡囊草;棘旋花;毛曼陀罗叶;欧曼陀罗根;三分三;赛莨菪;莨菪子;藏茄;颠茄;藏茄(山莨菪)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GU KE; PAO NANG CAO; JI XUAN HUA; MAO MAN TUO LUO YE; OU MAN TUO LUO GEN; SAN FEN SAN; SAI LANG DANG; LANG DANG ZI; ZANG QIE; DIAN QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coca Shrub; Common PhysochIaina; Mucronate Glorybind*; Hairy Datura Leaf; Jimsonweed Root; Acutangular Scopolia; Common Anisodus;Black Henbane Seed; Tangut Anisodus ; Common Atropa; Tangut Anisodus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-bis[(2R)-1-methyl-2-pyrrolidinyl]propan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-bis[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-((R)-1-Methylpyrrolidin-2-yl)-3-((S)-1-methylpyrrolidin-2-yl)propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-((R)-1-Methylpyrrolidin-2-yl)-3-((S)-1-methylpyrrolidin-2-yl)propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
454-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
454-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
93FJ3823VL
Role
alias
Source
itcmdb_public
Preferred
No
Name
93FJ3823VL
Role
alias
Source
HERB_v2
Preferred
No
Name
Bellaradin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bellaradin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bellaradine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bellaradine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27920
Role
alias
Source
TCMBank
Preferred
No
Name
Cuscohygrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cuscohygrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cuscohygrine
Role
alias
Source
TCMBank
Preferred
No
Name
Cuskhygrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cuskhygrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-93FJ3823VL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-93FJ3823VL
Role
alias
Source
itcmdb_public
Preferred
No
Name
meso-Cuscohygrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
meso-Cuscohygrine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Bis[(2R)-1-Methylpyrrolidin-2-Yl]Acetone古柯;泡囊草;棘旋花;毛曼陀罗叶;欧曼陀罗根;三分三;赛莨菪;莨菪子;藏茄;颠茄;藏茄(山莨菪)GU KE; PAO NANG CAO; JI XUAN HUA; MAO MAN TUO LUO YE; OU MAN TUO LUO GEN; SAN FEN SAN; SAI LANG DANG; LANG DANG ZI; ZANG QIE; DIAN QIECoca Shrub; Common PhysochIaina; Mucronate Glorybind*; Hairy Datura Leaf; Jimsonweed Root; Acutangular Scopolia; Common Anisodus;Black Henbane Seed; Tangut Anisodus ; Common Atropa; Tangut Anisodus(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone1,3-bis[(2R)-1-methyl-2-pyrrolidinyl]propan-2-one1,3-bis[(2R)-1-methylpyrrolidin-2-yl]propan-2-one1-((R)-1-Methylpyrrolidin-2-yl)-3-((S)-1-methylpyrrolidin-2-yl)propan-2-one1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one454-14-893FJ3823VLBellaradinBellaradineCHEBI:27920CuskhygrinUNII-93FJ3823VLmeso-Cuscohygrine
Cross References
Trusted external identifiers retained for this final record.
Cas
454-14-8
Herb
HBIN001145HBIN022021
Npass
NPC117056NPC171551
Tcmid
4416
Tcmsp
MOL005407MOL011479
Sym Map
SMIT07170SMIT12364
Tcm Id
5346
Pub Chem
1201543
Tcmbank
TCMBANKIN055553TCMBANKIN061372
Etcm Ingredient
1,3-bis[(2R)-1-methylpyrrolidin-2-yl]acetoneCuscohygrine
Itcmdb Generated
ITX-INGREDIENT-1C8A7A47888CITX-INGREDIENT-56D3AEBE5BCEITX-INGREDIENT-CE223F975A88ITX-INGREDIENT-FF5F79864810
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.875
Jx
1.69818
Jy
1.76744
Bic
0.68946
Cic
1.125
Phi
3.97929
Sic
0.71875
Log D
-1.65
Sc 0
16
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
1.383
Chi 0
11.5436
Chi 1
7.6647
Chi 2
6.91311
In Ch I
InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+
Mol Wt
224.348
Pmi X
46.5374
Cas Id
454-14-8
Energy
31.63
Sc 3 C
5
Sc 3 P
28
Smiles
C1([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C(C([H])([H])[C@]2([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])=O)N(C([H])([H])[H])C1([H])[H]CN1CCCC1CC(=O)CC2CCCN2C
Zagreb
80
Chi 3 C
1.09341
Chi 3 P
5.48847
Chi V 0
10.6142
Chi V 1
6.5875
Chi V 2
5.50024
Kappa 1
12.4567
Kappa 2
5.55765
Kappa 3
3.25
Mol Log P
1.5241
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.872
Chi 3 Ch
0
Dipole X
-0.50937
Dipole Y
-0.22681
Dipole Z
-0.24068
Iac Mean
1.3183
In Ch Ikey
ZEBIACKKLGVLFZ-TXEJJXNPSA-N
Is Chiral
0
Ob Score
17.7365848117.73726.3257043726.325704; 17.73658526.326
Suppress
0
Tcm Name
古柯;泡囊草;棘旋花;毛曼陀罗叶;欧曼陀罗根;三分三;赛莨菪;莨菪子;藏茄;颠茄;藏茄(山莨菪)
Admet Bbb
-0.106
Chi V 3 C
0.7254
Chi V 3 P
4.26962
Es Sum D O
11.992
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
1
Hbd Count
0
Iac Total
52.7323
Jurs Rasa
0.91087
Jurs Rncg
0.27926
Jurs Rncs
1.77134
Jurs Rpcg
0.64104
Jurs Rpcs
2.78692
Jurs Rpsa
0.08912
Jurs Sasa
416.566
Jurs Tasa
379.438
Jurs Tpsa
37.1283
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
65.8516
Shadow Xz
42.5298
Shadow Yz
23.1146
Shadow Nu
2.88837
Tcm Name2
GU KE; PAO NANG CAO; JI XUAN HUA; MAO MAN TUO LUO YE; OU MAN TUO LUO GEN; SAN FEN SAN; SAI LANG DANG; LANG DANG ZI; ZANG QIE; DIAN QIE
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1786.mol2
Reference
6, 658, 660; 5507
Chi V 3 Ch
0
Dipole Mag
0.60729
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
12.0577
Kappa 2 Am
5.28033
Kappa 3 Am
3.05464
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
0.469
Es Sum S Ch3
4.29
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.687
Jurs Dpsa 1
-300.15
Jurs Dpsa 3
19.6024
Jurs Fnsa 1
0.86026
Jurs Fnsa 2
-0.93326
Jurs Fnsa 3
-0.04298
Jurs Fpsa 1
0.13973
Jurs Fpsa 2
0.02954
Jurs Fpsa 3
0.00408
Jurs Pnsa 1
358.358
Jurs Pnsa 2
-388.764
Jurs Pnsa 3
-17.9026
Jurs Ppsa 1
58.2078
Jurs Ppsa 3
1.69986
Jurs Wnsa 1
149.28
Jurs Wnsa 2
-161.946
Jurs Wnsa 3
-7.4576
Jurs Wpsa 1
24.2474
Jurs Wpsa 3
0.7081
Num Pi Bonds
0
Tcm Name En
Coca Shrub; Common PhysochIaina; Mucronate Glorybind*; Hairy Datura Leaf; Jimsonweed Root; Acutangular Scopolia; Common Anisodus;Black Henbane Seed; Tangut Anisodus ; Common Atropa; Tangut Anisodus
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
8.838
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.053
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
1.384
Admet Ext Ppb
-2.26145
Drug Likeness
0.723
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
2
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.85281
Shadow Xyfrac
0.70353
Shadow Xzfrac
0.73979
Shadow Yzfrac
0.71327
Strain Energy
3.68
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
224.189
Molecular Sasa
437.218
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8859
Shadow Ylength
7.26381
Shadow Zlength
4.46131
Admet Bbb Level
2
Isomeric Smiles
CN1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C
Molecular Savol
372.451
Molecule Weight
224.39
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
1.67457
Admet Solubility
-2.3
Canonical Smiles
CN1CCCC1CC(=O)CC2CCCN2C
Herb Alias Names
Cuscohygrine454-14-8meso-CuscohygrineBellaradinBellaradineCuskhygrin(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanoneUNII-93FJ3823VL93FJ3823VL1-((R)-1-Methylpyrrolidin-2-yl)-3-((S)-1-methylpyrrolidin-2-yl)propan-2-one
Minimized Energy
27.95
Molecular Weight
224.190
Molecular Volume
208.88
Molecular Weight
224.34224.342
Num Macro Chains
0
Molecular Formula
C13H24N2O
Molecular Formula
C13H24N2O
Molecular Formula
C13H24N2O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
33.7408
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.238
Admet Ext Hepatotoxic
-7.79352
Admet Unknown Alog P98
0
Molecular Surface Area
262.3
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
1
Molecular Fractional Polar Sasa
0.077
Admet Ext Ppb Applicability#Md
9.97403
Fda Maximum Daily Dose (Fdamdd)
0.8600.915
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5491
Admet Ext Ppb Applicability#Mdpvalue
0.910546
Molecular Fractional Polar Surface Area
0.089
Admet Ext Hepatotoxic Applicability#Md
8.12836
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.049288
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.849174
Quantitative Estimate Of Drug Likeness（Qed）
0.723