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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19290
- Core Entity Id
- 24620
- Source Entity Count
- 1
- Preferred Name
- Fluorocarpamine
- Name En
- Pubchem Id
- 101688177
- Smiles Canonical
- CC=C1C[NH+]2CCC34C2CC1C(N3C5=CC=CC=C5C4=O)C(=O)OC
- Molecular Formula
- C20H22N2O3
- Molecular Weight
- 338.4070
- Inchikey
- PPYARVBMTFPVQA-OPWCFFJISA-N
- Inchi
- InChI=1S/C20H22N2O3/c1-3-12-11-21-9-8-20-16(21)10-14(12)17(19(24)25-2)22(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3-/t14?,16?,17-,20?/m1/s1
- Isomeric Smiles
- C/C=C\1/CN2CCC34C2CC1[C@@H](N3C5=CC=CC=C5C4=O)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.0238
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5790
- Polar Surface Area
- 49.8500
- Molecular Volume
- 275.7700
- Alogp
- 2.3690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fluorocarpamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fluorocarpamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fluorocarpamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fluorocarpamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:229119
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229119
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (10R,12E)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (10R,12E)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:229119methyl (10R,12E)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026604
Tcmid
7838
Pub Chem
1016881775317362
Tcmbank
TCMBANKIN044898
Etcm Ingredient
Fluorocarpamine
Itcmdb Generated
ITX-INGREDIENT-06E77A8C73FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.32385
Jx
1.72006
Jy
1.78911
Bic
0.84297
Cic
0.31999
Phi
3.07051
Sic
0.93109
Log D
2.238
Sc 0
25
Sc 1
29
Sc 2
46
Alog P
2.369
Chi 0
17.3446
Chi 1
12.1294
Chi 2
11.2107
In Ch I
InChI=1S/C20H22N2O3/c1-3-12-11-21-9-8-20-16(21)10-14(12)17(19(24)25-2)22(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3-/t14?,16?,17-,20?/m1/s1
Mol Wt
338.4070000000002
Pmi X
224.321
Energy
183.9
Sc 3 C
14
Sc 3 P
75
Smiles
CC=C1C[NH+]2CCC34C2CC1C(N3C5=CC=CC=C5C4=O)C(=O)OC
Zagreb
150
Chi 3 C
1.91891
Chi 3 P
11.1258
Chi V 0
14.5664
Chi V 1
9.03302
Chi V 2
7.55058
Kappa 1
17.1225
Kappa 2
6
Kappa 3
2.06506
Mol Log P
2.0238
Sc 3 Ch
0
Alog P Mr
95.35
Chi 3 Ch
0
Dipole X
0.89585
Dipole Y
2.2013
Dipole Z
1.05694
Iac Mean
1.48435
In Ch Ikey
PPYARVBMTFPVQA-OPWCFFJISA-N
Is Chiral
0
Admet Bbb
-0.217
Chi V 3 C
1.16799
Chi V 3 P
6.81537
Es Sum D O
26.326
Es Sum T N
0
E Adj Equ
418.889
E Adj Mag
600.168
Hba Count
3
Hbd Count
0
Iac Total
69.7647
Jurs Rasa
0.83212
Jurs Rncg
0.17131
Jurs Rncs
3.52432
Jurs Rpcg
0.32487
Jurs Rpcs
0.15692
Jurs Rpsa
0.16787
Jurs Sasa
490.525
Jurs Tasa
408.179
Jurs Tpsa
82.3453
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
82.9808
Shadow Xz
53.7882
Shadow Yz
45.4249
Shadow Nu
2.39158
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/3104.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.60104
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
5.202
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2887
Kappa 2 Am
5.02091
Kappa 3 Am
1.65524
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
7.751
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.657
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.144
Es Sum Dss C
1.248
Es Sum S Ch3
3.495
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.577
Jurs Dpsa 1
-200.21
Jurs Dpsa 3
42.5339
Jurs Fnsa 1
0.70407
Jurs Fnsa 2
-1.30722
Jurs Fnsa 3
-0.07541
Jurs Fpsa 1
0.29592
Jurs Fpsa 2
0.25415
Jurs Fpsa 3
0.0113
Jurs Pnsa 1
345.367
Jurs Pnsa 2
-641.223
Jurs Pnsa 3
-36.9878
Jurs Ppsa 1
145.157
Jurs Ppsa 3
5.54612
Jurs Wnsa 1
169.411
Jurs Wnsa 2
-314.536
Jurs Wnsa 3
-18.1434
Jurs Wpsa 1
71.2032
Jurs Wpsa 3
2.7205
Num Pi Bonds
0
Admet Psa 2 D
50.236
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.398
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.12
Es Sum Sss Nh
0
Es Sum Ssss C
-0.599
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.369
Admet Ext Ppb
-0.567283
Drug Likeness
0.579
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
22
Organic Count
25
Rad Of Gyration
2.93449
Shadow Xyfrac
0.54089
Shadow Xzfrac
0.68365
Shadow Yzfrac
0.70812
Strain Energy
108.87
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
338.163
Molecular Sasa
504.367
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7173
Shadow Ylength
11.1841
Shadow Zlength
5.73562
Admet Bbb Level
2
Isomeric Smiles
C/C=C\1/CN2CCC34C2CC1[C@@H](N3C5=CC=CC=C5C4=O)C(=O)OC
Molecular Savol
440.763
Num Atom Classes
25
Num Bridge Bonds
13
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
1.24024
Admet Solubility
-4.58
Canonical Smiles
CC=C1CN2CCC34C2CC1C(N3C5=CC=CC=C5C4=O)C(=O)OC
Herb Alias Names
CHEBI:229119methyl (10R,12E)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate
Minimized Energy
75.03
Molecular Weight
339.170
Molecular Volume
275.77
Molecular Weight
339.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H23N2O3+
Molecular Formula
C20H23N2O3+
Molecular Formula
C20H22N2O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
66.6107
Num Bridge Head Atoms
4
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.98
Admet Ext Hepatotoxic
-6.28785
Admet Unknown Alog P98
0
Molecular Surface Area
326.53
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
49.85
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.132
Admet Ext Ppb Applicability#Md
14.9886
Fda Maximum Daily Dose (Fdamdd)
0.892
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.0922
Admet Ext Ppb Applicability#Mdpvalue
1e-06
Molecular Fractional Polar Surface Area
0.152
Admet Ext Hepatotoxic Applicability#Md
12.7247
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
7e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.579