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Herb: 2Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27543
- Core Entity Id
- 33799
- Source Entity Count
- 1
- Preferred Name
- N-formylcytisine
- Name En
- Pubchem Id
- 179619
- Smiles Canonical
- O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
- Molecular Formula
- C12H14N2O2
- Molecular Weight
- 218.2560
- Inchikey
- PCYQRXYBKKZUSR-VHSXEESVSA-N
- Inchi
- InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1
- Isomeric Smiles
- C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C=O
- Cas Id
- Ob Score
- Mol Logp
- 0.4238
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6410
- Polar Surface Area
- 40.6200
- Molecular Volume
- 170.8100
- Alogp
- -0.6210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Formylcytisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-Formylcytisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-formylcytisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-formylcytisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
牧马豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU MA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lanceleaf Thermopsis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-N-Formylcytisine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-N-Formylcytisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5S)-1,5,6,8-Tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5S)-1,5,6,8-Tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0?,?]trideca-2,4-diene-11-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0?,?]trideca-2,4-diene-11-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Methano-2H-pyrido(1,2-a)(1,5)diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R,5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R,5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
53007-06-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
53007-06-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6-oxo-7,11-diazatricyclo[7.3.1.0]trideca-2,4-diene-11-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-oxo-7,11-diazatricyclo[7.3.1.0]trideca-2,4-diene-11-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00967487
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00967487
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7625
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7625
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牧马豆MU MA DOULanceleaf Thermopsis(-)-N-Formylcytisine(1R,5S)-1,5,6,8-Tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbaldehyde(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0?,?]trideca-2,4-diene-11-carbaldehyde1,5-Methano-2H-pyrido(1,2-a)(1,5)diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R,5S)-1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R)-1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R,5S)-53007-06-06-oxo-7,11-diazatricyclo[7.3.1.0]trideca-2,4-diene-11-carbaldehydeDTXSID00967487HY-N7625
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036853
Npass
NPC244256
Tcmid
7899
Pub Chem
179619589870
Tcmbank
TCMBANKIN048157
Etcm Ingredient
N-Formylcytisine
Itcmdb Generated
ITX-INGREDIENT-5FF3AFB93038
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5
Jx
1.84146
Jy
1.92331
Bic
0.78485
Cic
0.5
Phi
2.08981
Sic
0.875
Log D
-0.621
Sc 0
16
Sc 1
18
Sc 2
26
Alog P
-0.621
Chi 0
11.121
Chi 1
7.77518
Chi 2
7.07908
In Ch I
InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1
Mol Wt
218.256
Pmi X
77.9278
Energy
14.88
Sc 3 C
6
Sc 3 P
36
Smiles
C1([H])=C([H])C(=O)N2C([C@@]([H])(C([H])([H])N(C(=O)[H])C3([H])[H])C([H])([H])[C@]3([H])C2([H])[H])=C1[H]
Zagreb
88
Chi 3 C
1.08278
Chi 3 P
6.20494
Chi V 0
9.00345
Chi V 1
5.66785
Chi V 2
4.75745
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.96604
Mol Log P
0.4238
Sc 3 Ch
0
Alog P Mr
62.497
Chi 3 Ch
0
Dipole X
-0.2571
Dipole Y
-0.67651
Dipole Z
-0.46558
Iac Mean
1.5628
In Ch Ikey
PCYQRXYBKKZUSR-VHSXEESVSA-N
Is Chiral
0
Tcm Name
牧马豆
Chi V 3 C
0.68385
Chi V 3 P
3.65706
Es Sum D O
22.553
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
2
Hbd Count
0
Iac Total
46.8842
Jurs Rasa
0.62904
Jurs Rncg
0.23823
Jurs Rncs
0.26052
Jurs Rpcg
0.44901
Jurs Rpcs
3.90417
Jurs Rpsa
0.37095
Jurs Sasa
367.447
Jurs Tasa
231.141
Jurs Tpsa
136.307
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
52.1341
Shadow Xz
39.8456
Shadow Yz
33.2217
Shadow Nu
1.59569
Tcm Name2
MU MA DOU
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/3120.mol2
Reference
699
Chi V 3 Ch
0
Dipole Mag
0.86053
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
9.63216
Kappa 2 Am
3.47139
Kappa 3 Am
1.48691
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
2
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
6.363
Es Sum Dss C
1.182
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
3.709
Jurs Dpsa 1
-35.5903
Jurs Dpsa 3
41.0311
Jurs Fnsa 1
0.54842
Jurs Fnsa 2
-0.6986
Jurs Fnsa 3
-0.08093
Jurs Fpsa 1
0.45157
Jurs Fpsa 2
0.24364
Jurs Fpsa 3
0.03074
Jurs Pnsa 1
201.519
Jurs Pnsa 2
-256.698
Jurs Pnsa 3
-29.7348
Jurs Ppsa 1
165.929
Jurs Ppsa 3
11.2963
Jurs Wnsa 1
74.0475
Jurs Wnsa 2
-94.3231
Jurs Wnsa 3
-10.926
Jurs Wpsa 1
60.97
Jurs Wpsa 3
4.15077
Num Pi Bonds
0
Tcm Name En
Lanceleaf Thermopsis
Admet Psa 2 D
41.306
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
3.41
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.78
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
-0.621
Admet Ext Ppb
-4.50788
Drug Likeness
0.641
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
4
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.31437
Shadow Xyfrac
0.69854
Shadow Xzfrac
0.61057
Shadow Yzfrac
0.7103
Strain Energy
11.54
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
218.106
Molecular Sasa
386.004
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2046
Shadow Ylength
7.31363
Shadow Zlength
6.39506
Admet Bbb Level
4
Isomeric Smiles
C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C=O
Molecular Savol
340.098
Num Atom Classes
16
Num Bridge Bonds
10
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.28711
Admet Solubility
-1.053
Canonical Smiles
C1C2CN(CC1C3=CC=CC(=O)N3C2)C=O
Herb Alias Names
53007-06-0(-)-N-Formylcytisine(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbaldehyde(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0?,?]trideca-2,4-diene-11-carbaldehyde1,5-Methano-2H-pyrido(1,2-a)(1,5)diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R,5S)-1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R,5S)-1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R)-(1R,5S)-1,5,6,8-Tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxaldehyde(-)-N-FormylcytisineDTXSID00967487HY-N76256-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-diene-11-carbaldehyde
Minimized Energy
3.34
Molecular Weight
218.110
Molecular Volume
170.81
Molecular Weight
218.252
Num Macro Chains
0
Molecular Formula
C12H14N2O2
Molecular Formula
C12H14N2O2
Molecular Formula
C12H14N2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
60.58
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.547
Admet Ext Hepatotoxic
-1.34081
Admet Unknown Alog P98
0
Molecular Surface Area
216.09
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
4
Molecular Polar Surface Area
40.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
11.0369
Fda Maximum Daily Dose (Fdamdd)
0.929
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3422
Admet Ext Ppb Applicability#Mdpvalue
0.46756
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
9.00918
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001389
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.452374
Quantitative Estimate Of Drug Likeness（Qed）
0.641