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Showing NP-Card for 6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside (NP0336374)

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Record Information
Version2.0
Created at2024-09-11 05:57:34 UTC
Updated at2024-09-11 05:57:35 UTC
NP-MRD IDNP0336374
Secondary Accession NumbersNone
Natural Product Identification
Common Name6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside
Description Based on a literature review very few articles have been published on 6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336374 (6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside)


  Mrv2104 05262308292D          

 27 28  0  0  0  0            999 V2000
   -3.2134   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
Download

3D MOL for NP0336374 (6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside)

Download
3D SDF for NP0336374 (6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside)

  Mrv2104 05262308292D          

 27 28  0  0  0  0            999 V2000
   -3.2134   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+

> <INCHI_KEY>
SWYRVCGNMNAFEK-AATRIKPKNA-N

> <FORMULA>
C19H30O8

> <MOLECULAR_WEIGHT>
386.441

> <EXACT_MASS>
386.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.50135956722882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_LOGP>
-0.3518366106666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.017421702531715

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183450146577892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681947405

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
97.34049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336374 (6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside)
Download
PDB for NP0336374 (6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside)
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  C   UNK     0      -5.998  -2.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.998  -3.853   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.333  -4.623   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.667  -4.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.335  -3.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.000  -4.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.655  -0.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.667  -1.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.674  -0.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.335  -2.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.000  -1.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.671  -2.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.660  -1.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.992  -2.313   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.660  -0.006   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.000  -3.083   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.992   0.763   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.327  -0.006   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.667   0.763   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.667   2.306   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.327   3.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.992   2.306   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.660   3.083   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.327   4.623   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.001   3.083   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.001  -0.006   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.333   0.763   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    1    7    9   10                                             
CONECT    9    8                                                            
CONECT   10    5    8   11   16                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   17                                                       
CONECT   16   10                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20                                                            
CONECT   26   19   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

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3D PDB for NP0336374 (6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside)
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SMILES for NP0336374 (6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside)
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
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INCHI for NP0336374 (6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside)
InChI=1/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+
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SynonymsNot Available
Chemical FormulaC19H30O8
Average Mass386.4410 Da
Monoisotopic Mass386.19407 Da
IUPAC Name4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one
Traditional Name4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
InChI Identifier
InChI=1/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+
InChI KeySWYRVCGNMNAFEK-AATRIKPKNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP-0.35ChemAxon
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity97.34 m³·mol⁻¹ChemAxon
Polarizability40.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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