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Showing NP-Card for Bullatine G (NP0050813)

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Record Information
Version2.0
Created at2022-04-27 22:09:17 UTC
Updated at2022-04-27 22:09:17 UTC
NP-MRD IDNP0050813
Secondary Accession NumbersNone
Natural Product Identification
Common NameBullatine G
Description Bullatine G is found in Aconitum baicalense, Aconitum barbatum, Aconitum carmichaeli Debx , Aconitum firmum, Aconitum gekanovskyi, Aconitum karacolicum, Aconitum karakolicum, Aconitum leucostomum Worosch., Aconitum monticola, Aconitum nagarum var.heterotrichum, Aconitum napellus L.ssp.vulgare , Aconitum septentrionale, Aconitum soongaricum, Aconitum soongoricum, Aconitum volubile, Brachycaudus aconiti Mordv. and Brachycaudus napelli Schrk..
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050813 (Bullatine G)


  Mrv1652304282200092D          

 26 31  0  0  1  0            999 V2000
    0.5123   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -1.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0516   -1.7554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7001   -1.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3454   -0.6463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8727   -0.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0288   -1.5922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5009   -2.2827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4527   -2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -2.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3651   -3.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -3.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4466   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -0.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4155    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
  4 11  1  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 23  1  6  0  0  0
 20 24  1  6  0  0  0
  9 24  1  1  0  0  0
 17 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
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3D MOL for NP0050813 (Bullatine G)

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3D SDF for NP0050813 (Bullatine G)

  Mrv1652304282200092D          

 26 31  0  0  1  0            999 V2000
    0.5123   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -1.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0516   -1.7554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7001   -1.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3454   -0.6463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8727   -0.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0288   -1.5922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5009   -2.2827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4527   -2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -2.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3651   -3.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -3.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4466   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -0.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4155    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
  4 11  1  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 23  1  6  0  0  0
 20 24  1  6  0  0  0
  9 24  1  1  0  0  0
 17 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0050813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]12C[C@H](C(=C)[C@H]1O)C(=O)C[C@@H]42

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15?,16-,17+,18-,19-,20+,21-,22+/m1/s1

> <INCHI_KEY>
CBOSLVQFGANWTL-PCFAKYRFSA-N

> <FORMULA>
C22H31NO3

> <MOLECULAR_WEIGHT>
357.494

> <EXACT_MASS>
357.230393862

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
77.61239504490405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R,7R,8S,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{13,17}]nonadecan-4-one

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.9164005406666667

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.60407977105563

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.549812198075081

> <JCHEM_PKA_STRONGEST_BASIC>
9.25465854689705

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
98.76339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,7R,8S,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{13,17}]nonadecan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050813 (Bullatine G)
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PDB for NP0050813 (Bullatine G)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.956  -0.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.031  -2.164   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.589  -3.696   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.963  -3.277   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.174  -2.779   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.511  -1.206   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.496  -0.022   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.474  -1.845   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.654  -2.972   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.668  -4.261   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.712  -4.627   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.658  -4.668   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.548  -5.839   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.039  -5.276   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.896  -7.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.770  -8.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.234  -3.523   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.300  -2.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.836  -2.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.461  -0.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.376   0.230   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.796   1.712   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.841  -0.193   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.460  -1.936   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.631  -5.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.876  -4.171   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14   26                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8   12                                             
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   23                                                  
CONECT    9    8   10   17   24                                             
CONECT   10    9   11   12                                                  
CONECT   11   10    4                                                       
CONECT   12   10    5   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    3                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17    9   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    8                                                       
CONECT   24   20    9                                                       
CONECT   25   17                                                            
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

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3D PDB for NP0050813 (Bullatine G)
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SMILES for NP0050813 (Bullatine G)
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]12C[C@H](C(=C)[C@H]1O)C(=O)C[C@@H]42
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INCHI for NP0050813 (Bullatine G)
InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15?,16-,17+,18-,19-,20+,21-,22+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H31NO3
Average Mass357.4940 Da
Monoisotopic Mass357.23039 Da
IUPAC Name(1R,2R,5R,7R,8S,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{13,17}]nonadecan-4-one
Traditional Name(1R,2R,5R,7R,8S,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{13,17}]nonadecan-4-one
CAS Registry NumberNot Available
SMILES
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]12C[C@H](C(=C)[C@H]1O)C(=O)C[C@@H]42
InChI Identifier
InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15?,16-,17+,18-,19-,20+,21-,22+/m1/s1
InChI KeyCBOSLVQFGANWTL-PCFAKYRFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aconitum baicalensePlant
Aconitum barbatumPlant
Aconitum carmichaeli DebxPlant
Aconitum firmumPlant
Aconitum gekanovskyiPlant
Aconitum karacolicumPlant
Aconitum karakolicumPlant
Aconitum leucostomum Worosch.Plant
Aconitum monticolaPlant
Aconitum nagarum var.heterotrichumPlant
Aconitum napellus L.ssp.vulgarePlant
Aconitum septentrionalePlant
Aconitum soongaricumPlant
Aconitum soongoricumPlant
Aconitum volubilePlant
Brachycaudus aconiti Mordv.-
Brachycaudus napelli Schrk.-
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.49ALOGPS
logP0.92ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.55ChemAxon
pKa (Strongest Basic)9.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity98.76 m³·mol⁻¹ChemAxon
Polarizability77.61 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available