ITCMDBv1
IngredientID 26203

Methylcytisine

C12H16N2O

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Herb: 11Ingredient: 1Target: 6Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26203
Core Entity Id
32316
Source Entity Count
1
Preferred Name
Methylcytisine
Name En
Pubchem Id
1278189
Smiles Canonical
CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
Molecular Formula
C12H16N2O
Molecular Weight
204.2730
Inchikey
CULUKMPMGVXCEI-VHSXEESVSA-N
Inchi
InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1
Isomeric Smiles
CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2
Cas Id
486-86-2
Ob Score
76.7040
Mol Logp
0.8972
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6270
Polar Surface Area
23.5500
Molecular Volume
168.7500
Alogp
0.1980

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Inchi=1/C12H16N2O/C1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/H2-4,9-10H,5-8H2,1H
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-N-methylcytisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
InChI=1/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Inchi=1/C12H16N2O/C1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/H2-4,9-10H,5-8H2,1H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Inchi=1/c12h16n2o/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10h,5-8h2,1h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inchi=1/c12h16n2o/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10h,5-8h2,1h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylcytisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylcytisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylcytisine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Methylcytisine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Methylcytisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-methylcytisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylcytisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苦参;鹰爪豆;链花金雀儿;鹰爪豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHEN;YING ZHAO DOU;LIAN HUA JIN QUE ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lightyellow Sophora;Weaversbroom;GoId regen ;Goldregen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sophora tonkinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-N-methylcytisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,9R)-11-Methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,9R)-11-Methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Methylcytisine
Role
alias
Source
HERB_v2
Preferred
No
Name
12-Methylcytisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
486-86-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
486-86-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1085045
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1085045
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYTISINE, 12-METHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYTISINE, 12-METHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
Caulophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caulophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Caulophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
Caulophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caulophylline (N-Methylcytisine)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caulophylline (N-Methylcytisine)
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylcytisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylcytisine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylcytisine
Role
alias
Source
HERB_v2
Preferred
No
Name
S3298
Role
alias
Source
HERB_v2
Preferred
No
Name
S3298
Role
alias
Source
itcmdb_public
Preferred
No
Name
TT0MW69NCI
Role
alias
Source
HERB_v2
Preferred
No
Name
TT0MW69NCI
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Inchi=1/C12H16N2O/C1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/H2-4,9-10H,5-8H2,1H(-)-N-methylcytisineN-Methylcytisine山豆根苦参;鹰爪豆;链花金雀儿;鹰爪豆KU SHEN;YING ZHAO DOU;LIAN HUA JIN QUE ERLightyellow Sophora;Weaversbroom;GoId regen ;GoldregenSophora tonkinensis(1R)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one(1S,9R)-11-Methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one12-Methylcytisine486-86-2CHEMBL1085045CYTISINE, 12-METHYL-CaulophyllinCaulophyllineCaulophylline (N-Methylcytisine)S3298TT0MW69NCI2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
486-86-2
Herb
HBIN030078HBIN035163HBIN037080
Npass
NPC214125
Tcmid
1427224867
Tcmsp
MOL003632MOL003681MOL009304
Sym Map
SMIT02324SMIT05672SMIT10454SMIT16580
Tcm Id
1088522752687
Pub Chem
12781891747617234566442947670971
Tcmbank
TCMBANKIN007146TCMBANKIN042149TCMBANKIN054498TCMBANKIN061311
Etcm Ingredient
(-)-N-methylcytisineN-Methylcytisine
Itcmdb Generated
ITX-INGREDIENT-2E8C3B5978F6ITX-INGREDIENT-99044068A320ITX-INGREDIENT-A21D3BD66AA8ITX-INGREDIENT-AE060E531102ITX-INGREDIENT-DF625438F003

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.37355
Jx
1.87353
Jy
1.94703
Bic
0.78056
Cic
0.53333
Phi
1.95586
Sic
0.86348
Log D
-1.361
Sc 0
15
Sc 1
17
Sc 2
25
Type
Other ingredients
Alog P
0.198
Chi 0
10.4138
Chi 1
7.23718
Chi 2
6.90998
In Ch I
InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m1/s1
Mol Wt
204.273
Pmi X
57.184160.0253
Cas Id
486-86-2
Energy
28.1333.86
Sc 3 C
6
Sc 3 P
34
Smiles
C([H])([H])([C@]([H])(C(N(C1([H])[H])C(=O)C([H])=C2[H])=C2[H])C([H])([H])N(C([H])([H])[H])C3([H])[H])[C@@]13[H]C1([H])=C([H])C(=O)N(C([H])([H])[C@@]([H])(C([H])([H])[C@]23[H])C([H])([H])N(C([H])([H])[H])C2([H])[H])C3=C1[H]CN1CC2CC(C1)C3=CC=CC(=O)N3C2
Zagreb
84
37 Flag
37
Chi 3 C
1.16733
Chi 3 P
5.76566
Chi V 0
9.01785
Chi V 1
5.62116
Chi V 2
4.91935
C Count
12
Kappa 1
10.173
Kappa 2
3.78559
Kappa 3
1.74394
Mol Log P
0.8972
N Count
2
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
62.298
Chi 3 Ch
0
Dipole X
1.858753.50405
Dipole Y
-0.10213-2.93874
Dipole Z
-0.220810.32437
Iac Mean
1.43743
In Ch Ikey
CULUKMPMGVXCEI-VHSXEESVSA-NCULUKMPMGVXCEI-ZJUUUORDSA-N
Is Chiral
0
Ob Score
76.70476.70435176.7043510576.8245455776.82454676.825
Suppress
01
Tcm Name
山豆根苦参;鹰爪豆;链花金雀儿;鹰爪豆
Admet Bbb
-0.473
Chi V 3 C
0.77836
Chi V 3 P
3.66232
Es Sum D O
11.725
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
1
Hbd Count
0
Iac Total
44.5605
Jurs Rasa
0.829010.83373
Jurs Rncg
0.30189
Jurs Rncs
1.782792.37706
Jurs Rpcg
0.80041
Jurs Rpcs
6.766287.15292
Jurs Rpsa
0.166260.17098
Jurs Sasa
348.734352.267
Jurs Tasa
289.107293.696
Jurs Tpsa
58.570859.6276
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
50.436851.9156
Shadow Xz
37.394938.5662
Shadow Yz
27.534530.7226
Shadow Nu
1.508731.78986
Tcm Name2
KU SHEN;YING ZHAO DOU;LIAN HUA JIN QUE ER
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/(-)-N-methylcytisine.mol2/TCM_database/2003_3d_all/5585.mol2
Reference
2, 65
Chi V 3 Ch
0
Dipole Mag
3.492333.51248
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
9.15881
Kappa 2 Am
3.20324
Kappa 3 Am
1.41879
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
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
5.679
Es Sum Dss C
1.414
Es Sum S Ch3
2.176
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.366
Jurs Dpsa 1
-83.5387-92.3844
Jurs Dpsa 3
22.22722.4016
Jurs Fnsa 1
0.619770.63112
Jurs Fnsa 2
-0.6269-0.63838
Jurs Fnsa 3
-0.05417-0.05558
Jurs Fpsa 1
0.368870.38022
Jurs Fpsa 2
0.111640.11508
Jurs Fpsa 3
0.008660.00893
Jurs Pnsa 1
216.137222.326
Jurs Pnsa 2
-218.618-224.878
Jurs Pnsa 3
-19.0794-19.3803
Jurs Ppsa 1
129.941132.598
Jurs Ppsa 3
3.021283.14766
Jurs Wnsa 1
75.374378.3179
Jurs Wnsa 2
-76.2397-79.2171
Jurs Wnsa 3
-6.72104-6.75859
Jurs Wpsa 1
45.773946.2415
Jurs Wpsa 3
1.053621.10881
Num Pi Bonds
0
Tcm Name En
Lightyellow Sophora;Weaversbroom;GoId regen ;GoldregenSophora tonkinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
4.403
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.233
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
0.198
Admet Ext Ppb
-5.50148
Drug Likeness
0.627
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
3
Es Count Dss C
2
Es Count S Ch3
1
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
16
Num Ring Bonds
15
Organic Count
15
Rad Of Gyration
1.981822.06994
Shadow Xyfrac
0.715960.71923
Shadow Xzfrac
0.566320.624
Shadow Yzfrac
0.657980.68275
Strain Energy
13.5918.18
Es Count Ss Ch2
4
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
204.126
Molecular Sasa
377.874
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.136310.3567
Shadow Ylength
6.949876.96959
Shadow Zlength
5.786316.7184
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2CN1C[C@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2
Molecular Savol
329.133
Molecule Weight
204.3
Num Atom Classes
15
Num Bridge Bonds
10
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.98524
Admet Solubility
-1.81
Canonical Smiles
CN1CC2CC(C1)C3=CC=CC(=O)N3C2
Herb Alias Names
(1S,9R)-11-Methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one(1R)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-oneCaulophylline (N-Methylcytisine)S3298
Minimized Energy
14.5415.68
Molecular Weight
204.130
Molecular Volume
168.75171.49
Molecular Weight
204.268204.27
Molecule Formula
C12H16N2O
Num Macro Chains
0
Molecular Formula
C12H16N2O
Molecular Formula
C12H16N2O
Molecular Formula
C12H16N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5672.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.7408
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.472
Admet Ext Hepatotoxic
-3.34545
Admet Unknown Alog P98
0
Molecular Surface Area
212.02
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
3
Molecular Polar Surface Area
23.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.089
Admet Ext Ppb Applicability#Md
11.1185
Fda Maximum Daily Dose (Fdamdd)
0.9360.940
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9355
Admet Ext Ppb Applicability#Mdpvalue
0.425493
Molecular Fractional Polar Surface Area
0.111
Admet Ext Hepatotoxic Applicability#Md
8.88159
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.024936
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.517214
Quantitative Estimate Of Drug Likeness（Qed）
0.627