Np mrd loader

Showing NP-Card for Dstramonin A (NP0331649)

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Record Information
Version2.0
Created at2023-05-26 16:00:49 UTC
Updated at2024-09-03 04:16:22 UTC
NP-MRD IDNP0331649
Natural Product DOIhttps://doi.org/10.57994/0638
Secondary Accession NumbersNone
Natural Product Identification
Common NameDstramonin A
Description Based on a literature review very few articles have been published on Dstramonin A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331649 (Dstramonin A)


  Mrv1652305262318002D          

 29 31  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9679   -0.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    0.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    0.9292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1040    1.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3656    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    3.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    0.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    0.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2659   -0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 29  2  0  0  0  0
M  END
Download

3D MOL for NP0331649 (Dstramonin A)

Download
3D SDF for NP0331649 (Dstramonin A)

  Mrv1652305262318002D          

 29 31  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9679   -0.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    0.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    0.9292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1040    1.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3656    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    3.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    0.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    0.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2659   -0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@H](O)C2=CC[C@@](O)(C[C@]12C)C(=C)CO[C@H]1O[C@@H](CO)C(O)[C@@H](O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O8/c1-11-4-5-14(23)13-6-7-21(27,10-20(11,13)3)12(2)9-28-19-18(26)17(25)16(24)15(8-22)29-19/h6,11,14-19,22-27H,2,4-5,7-10H2,1,3H3/t11-,14-,15-,16?,17+,18?,19-,20+,21+/m0/s1

> <INCHI_KEY>
FSCAQHLKBOUXIQ-FUHSODRDSA-N

> <FORMULA>
C21H34O8

> <MOLECULAR_WEIGHT>
414.495

> <EXACT_MASS>
414.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.3832246363195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,6S)-2-({2-[(2R,5S,8S,8aR)-2,5-dihydroxy-8,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-en-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.9224082426666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.150463068944177

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204469969792648

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1877971565802405

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
104.68400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,6S)-2-({2-[(2R,5S,8S,8aR)-2,5-dihydroxy-8,8a-dimethyl-1,3,5,6,7,8-hexahydronaphthalen-2-yl]prop-2-en-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0331649 (Dstramonin A)
Download
PDB for NP0331649 (Dstramonin A)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.540  -0.716   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.817   0.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.356   0.482   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.172   1.788   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.711   1.734   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.527   3.040   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.066   2.987   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.883   4.293   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.160   5.652   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.789   1.627   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.328   1.573   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.973   0.321   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.696  -1.039   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.434   0.375   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.618  -0.931   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.094   1.896   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    2    8   11                                                  
CONECT    8    7    5    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   13                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   10   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

Download
3D PDB for NP0331649 (Dstramonin A)
Download
SMILES for NP0331649 (Dstramonin A)
C[C@H]1CC[C@H](O)C2=CC[C@@](O)(C[C@]12C)C(=C)CO[C@H]1O[C@@H](CO)C(O)[C@@H](O)C1O
Download
INCHI for NP0331649 (Dstramonin A)
InChI=1S/C21H34O8/c1-11-4-5-14(23)13-6-7-21(27,10-20(11,13)3)12(2)9-28-19-18(26)17(25)16(24)15(8-22)29-19/h6,11,14-19,22-27H,2,4-5,7-10H2,1,3H3/t11-,14-,15-,16?,17+,18?,19-,20+,21+/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC21H34O8
Average Mass414.4950 Da
Monoisotopic Mass414.22537 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@H]1CC[C@H](O)C2=CC[C@@](O)(C[C@]12C)C(=C)CO[C@H]1O[C@@H](CO)C(O)[C@@H](O)C1O
InChI Identifier
InChI=1S/C21H34O8/c1-11-4-5-14(23)13-6-7-21(27,10-20(11,13)3)12(2)9-28-19-18(26)17(25)16(24)15(8-22)29-19/h6,11,14-19,22-27H,2,4-5,7-10H2,1,3H3/t11-,14-,15-,16?,17+,18?,19-,20+,21+/m0/s1
InChI KeyFSCAQHLKBOUXIQ-FUHSODRDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, CD3OD, simulated)570075670@qq.com黑龙江中医药大学Pan juan2024-05-14View Spectrum
Species
Species of Origin
Species NameSourceReference
stramonium
      Not Available
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Pan J, Liu Y, Wang AF, Wu JT, Yang R, Guan W, Algradi AM, Kuang HX, Yang BY: Cytotoxicity sesquiterpenoids from the leaves of Datura stramonium L. Nat Prod Res. 2024 May;38(10):1639-1646. doi: 10.1080/14786419.2023.2214292. Epub  2023 May 17. [PubMed:37198914  ]