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Showing NP-Card for Eremosulphoxinolide A (NP0336017)

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Record Information
Version2.0
Created at2024-09-11 04:20:50 UTC
Updated at2024-09-11 04:20:50 UTC
NP-MRD IDNP0336017
Secondary Accession NumbersNone
Natural Product Identification
Common NameEremosulphoxinolide A
Description Based on a literature review very few articles have been published on Eremosulphoxinolide A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336017 (Eremosulphoxinolide A)


  Mrv2104 05262306532D          

 32 34  0  0  0  0            999 V2000
    2.8875    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -0.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    2.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    1.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -1.4410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -0.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
Download

3D MOL for NP0336017 (Eremosulphoxinolide A)

Download
3D SDF for NP0336017 (Eremosulphoxinolide A)

  Mrv2104 05262306532D          

 32 34  0  0  0  0            999 V2000
    2.8875    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -0.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    2.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    1.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -1.4410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -0.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(OC(=O)\C=C\S(C)=O)C(C)C12C

> <INCHI_IDENTIFIER>
InChI=1/C24H32O7S/c1-7-13(2)22(26)31-21-20-14(3)23(27)30-18(20)12-16-8-9-17(15(4)24(16,21)5)29-19(25)10-11-32(6)28/h7,10-11,15-18,21H,8-9,12H2,1-6H3/b11-10+,13-7+

> <INCHI_KEY>
VIUDBOBKMBZVGZ-DTICODAZNA-N

> <FORMULA>
C24H32O7S

> <MOLECULAR_WEIGHT>
464.57

> <EXACT_MASS>
464.186874544

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.44171863732096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(2E)-3-methanesulfinylprop-2-enoyl]oxy}-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.1596772576666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.336498982284365

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285806401024788

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
122.18359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(2E)-3-methanesulfinylprop-2-enoyl]oxy}-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336017 (Eremosulphoxinolide A)
Download
PDB for NP0336017 (Eremosulphoxinolide 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  C   UNK     0       5.390   0.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.907   2.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.440   2.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104   1.824   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.104  -0.182   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.738  -1.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.773   1.040   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.771   2.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.570   1.816   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.570   0.262   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.242   1.804   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.896   2.582   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.896   4.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.573   4.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.773   4.126   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.096   4.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.440   4.141   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.892   4.627   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.804   3.391   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.345   3.391   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.430  -2.883   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.226  -0.987   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.971  -3.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.588  -3.900   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.670  -4.889   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.245   0.249   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.932  -0.593   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.599  -0.452   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.678  -1.991   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0      -6.053  -2.690   0.000  0.00  0.00           S+0
HETATM   31  C   UNK     0      -6.133  -4.231   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.345  -1.852   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5   21   22                                                  
CONECT    7    8                                                            
CONECT    8    4    7    9   15                                             
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11   12   26                                                       
CONECT   12    9   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    8   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    3   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19    2   18   20                                                  
CONECT   20   19                                                            
CONECT   21    6   23   24                                                  
CONECT   22    6                                                            
CONECT   23   21   25                                                       
CONECT   24   21                                                            
CONECT   25   23                                                            
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

Download
3D PDB for NP0336017 (Eremosulphoxinolide A)
Download
SMILES for NP0336017 (Eremosulphoxinolide A)
C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(OC(=O)\C=C\S(C)=O)C(C)C12C
Download
INCHI for NP0336017 (Eremosulphoxinolide A)
InChI=1/C24H32O7S/c1-7-13(2)22(26)31-21-20-14(3)23(27)30-18(20)12-16-8-9-17(15(4)24(16,21)5)29-19(25)10-11-32(6)28/h7,10-11,15-18,21H,8-9,12H2,1-6H3/b11-10+,13-7+
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View in JSmol
Synonyms
ValueSource
Eremosulfoxinolide aGenerator
Chemical FormulaC24H32O7S
Average Mass464.5700 Da
Monoisotopic Mass464.18687 Da
IUPAC Name6-{[(2E)-3-methanesulfinylprop-2-enoyl]oxy}-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate
Traditional Name6-{[(2E)-3-methanesulfinylprop-2-enoyl]oxy}-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(OC(=O)\C=C\S(C)=O)C(C)C12C
InChI Identifier
InChI=1/C24H32O7S/c1-7-13(2)22(26)31-21-20-14(3)23(27)30-18(20)12-16-8-9-17(15(4)24(16,21)5)29-19(25)10-11-32(6)28/h7,10-11,15-18,21H,8-9,12H2,1-6H3/b11-10+,13-7+
InChI KeyVIUDBOBKMBZVGZ-DTICODAZNA-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
logP3.16ChemAxon
pKa (Strongest Acidic)8.34ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area95.97 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity122.18 m³·mol⁻¹ChemAxon
Polarizability48.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 ReferencesNot Available