ITCMDBv1
IngredientID 14110

Cernuine

C16H26N2O

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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14110
Core Entity Id
18852
Source Entity Count
1
Preferred Name
Cernuine
Name En
Pubchem Id
442472
Smiles Canonical
CC1CC2CCCC3N2C(C1)CC4N3C(=O)CCC4
Molecular Formula
C16H26N2O
Molecular Weight
262.3970
Inchikey
IWSJXTCXZSUCNS-LXFSFDBISA-N
Inchi
InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1
Isomeric Smiles
C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4
Cas Id
Ob Score
Mol Logp
2.7503
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.6700
Polar Surface Area
23.5500
Molecular Volume
227.4000
Alogp
2.4240

Names

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

Name
Cernuine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cernuine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cernuine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cernuine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,7S,9R,11S,13S)-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,7S,9R,11S,13S)-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6880-84-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6880-84-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763355
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763355
Role
alias
Source
HERB_v2
Preferred
No
Name
C09860
Role
alias
Source
HERB_v2
Preferred
No
Name
C09860
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3560
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3560
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331838
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331838
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106132
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106132
Role
alias
Source
itcmdb_public
Preferred
No
Name
卡罗来纳石松;铺地蜈蚣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KA LUO LAI NA SHI SONG;PU DI WU GONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CaroIina CIubmoss*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,7S,9R,11S,13S)-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one6880-84-8AKOS040763355C09860CHEBI:3560DTXSID70331838Q27106132卡罗来纳石松;铺地蜈蚣KA LUO LAI NA SHI SONG;PU DI WU GONGCaroIina CIubmoss*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020158
Npass
NPC252140
Tcmid
3431
Pub Chem
442472
Tcmbank
TCMBANKIN024863TCMBANKIN055389
Etcm Ingredient
Cernuine
Itcmdb Generated
ITX-INGREDIENT-002E5BE23B42ITX-INGREDIENT-81AB4D1C30EE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.39189
Jx
1.61772
Jy
1.67425
Bic
0.74982
Cic
0.85603
Phi
2.87078
Sic
0.79848
Log D
0.863
Sc 0
19
Sc 1
22
Sc 2
33
Alog P
2.424
Chi 0
12.9828
Chi 1
9.23718
Chi 2
8.75016
In Ch I
InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1
Mol Wt
262.397
Pmi X
110.048
Energy
19.68
Sc 3 C
8
Sc 3 P
48
Smiles
CC1CC2CCCC3N2C(C1)CC4N3C(=O)CCC4
Zagreb
110
Chi 3 C
1.38268
Chi 3 P
7.64132
Chi V 0
12.0534
Chi V 1
8.32386
Chi V 2
7.32572
Kappa 1
12.719
Kappa 2
4.77685
Kappa 3
2
Mol Log P
2.750300000000001
Sc 3 Ch
0
Alog P Mr
75.36
Chi 3 Ch
0
Dipole X
3.76579
Dipole Y
-1.88551
Dipole Z
0.20344
Iac Mean
1.30937
In Ch Ikey
IWSJXTCXZSUCNS-LXFSFDBISA-N
Is Chiral
0
Tcm Name
卡罗来纳石松;铺地蜈蚣
Admet Bbb
0.215
Chi V 3 C
0.98277
Chi V 3 P
6.01059
Es Sum D O
12.366
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
1
Hbd Count
0
Iac Total
58.922
Jurs Rasa
0.88892
Jurs Rncg
0.23287
Jurs Rncs
0.20373
Jurs Rpcg
0.57809
Jurs Rpcs
4.32839
Jurs Rpsa
0.11107
Jurs Sasa
411.636
Jurs Tasa
365.912
Jurs Tpsa
45.7243
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
69.3789
Shadow Xz
42.8308
Shadow Yz
30.0871
Shadow Nu
2.38588
Tcm Name2
KA LUO LAI NA SHI SONG;PU DI WU GONG
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/1306.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
4.21636
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
12.192
Kappa 2 Am
4.47382
Kappa 3 Am
1.84468
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
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
0.443
Es Sum S Ch3
2.429
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
5.074
Jurs Dpsa 1
-260.441
Jurs Dpsa 3
26.5995
Jurs Fnsa 1
0.81634
Jurs Fnsa 2
-0.99159
Jurs Fnsa 3
-0.05585
Jurs Fpsa 1
0.18365
Jurs Fpsa 2
0.06853
Jurs Fpsa 3
0.00876
Jurs Pnsa 1
336.039
Jurs Pnsa 2
-408.171
Jurs Pnsa 3
-22.9897
Jurs Ppsa 1
75.5977
Jurs Ppsa 3
3.60981
Jurs Wnsa 1
138.326
Jurs Wnsa 2
-168.018
Jurs Wnsa 3
-9.4634
Jurs Wpsa 1
31.1188
Jurs Wpsa 3
1.48593
Num Pi Bonds
0
Tcm Name En
CaroIina CIubmoss*
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
11.069
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.448
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
2.424
Admet Ext Ppb
-5.80722
Drug Likeness
0.67
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
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
2
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
20
Organic Count
19
Rad Of Gyration
2.15945
Shadow Xyfrac
0.68149
Shadow Xzfrac
0.69546
Shadow Yzfrac
0.70512
Strain Energy
2.98
Es Count Ss Ch2
9
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
262.205
Molecular Sasa
454.266
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1218
Shadow Ylength
8.39837
Shadow Zlength
5.08062
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4
Molecular Savol
387.086
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.49298
Admet Solubility
-4.201
Canonical Smiles
CC1CC2CCCC3N2C(C1)CC4N3C(=O)CCC4
Herb Alias Names
6880-84-8(1S,7S,9R,11S,13S)-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-oneC09860CHEBI:3560DTXSID70331838AKOS040763355Q27106132
Minimized Energy
16.7
Molecular Weight
262.200
Molecular Volume
227.4
Molecular Weight
262.39 g/mol
Num Macro Chains
0
Molecular Formula
C16H26N2O
Molecular Formula
C16H26N2O
Molecular Formula
C16H26N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.7408
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.387
Admet Ext Hepatotoxic
-6.27923
Admet Unknown Alog P98
0
Molecular Surface Area
263.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.074
Admet Ext Ppb Applicability#Md
11.7226
Fda Maximum Daily Dose (Fdamdd)
0.936
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2686
Admet Ext Ppb Applicability#Mdpvalue
0.167674
Molecular Fractional Polar Surface Area
0.089
Admet Ext Hepatotoxic Applicability#Md
10.5031
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00016
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02663
Quantitative Estimate Of Drug Likeness（Qed）
0.670