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Showing NP-Card for Eremopetasitenin B2 (NP0336357)

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Record Information
Version2.0
Created at2024-09-11 05:52:20 UTC
Updated at2024-09-11 05:52:21 UTC
NP-MRD IDNP0336357
Secondary Accession NumbersNone
Natural Product Identification
Common NameEremopetasitenin B2
Description Based on a literature review very few articles have been published on Eremopetasitenin B2.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336357 (Eremopetasitenin B2)


  Mrv2104 05262308242D          

 32 35  0  0  0  0            999 V2000
    0.4210    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 24  1  0  0  0  0
 32  6  1  0  0  0  0
 32 11  1  0  0  0  0
M  END
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3D MOL for NP0336357 (Eremopetasitenin B2)

Download
3D SDF for NP0336357 (Eremopetasitenin B2)

  Mrv2104 05262308242D          

 32 35  0  0  0  0            999 V2000
    0.4210    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
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 16 12  1  0  0  0  0
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 32 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C

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

> <INCHI_KEY>
DDMWYCBISCBTIJ-PCGFSOLGNA-N

> <FORMULA>
C24H32O7S

> <MOLECULAR_WEIGHT>
464.57

> <EXACT_MASS>
464.186874544

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.365613954277656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0^{1,10}.0^{3,8}]tetradecan-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
5.031180088666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.460879317246736

> <JCHEM_POLAR_SURFACE_AREA>
91.43

> <JCHEM_REFRACTIVITY>
119.25929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0^{1,10}.0^{3,8}]tetradecan-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336357 (Eremopetasitenin B2)
Download
PDB for NP0336357 (Eremopetasitenin B2)
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       0.786   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.179   3.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.786   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.789   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.120   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.120   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.122   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.786   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.790   0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.655  -0.476   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.453   0.770   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0      12.789   0.000   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   22                                                            
CONECT    6   32                                                            
CONECT    7    1   13                                                       
CONECT    8    9   16                                                       
CONECT    9    8   17                                                       
CONECT   10   11   18                                                       
CONECT   11   10   32                                                       
CONECT   12   16   23                                                       
CONECT   13    2    7   19                                                  
CONECT   14    3   17   22                                                  
CONECT   15    4   20   24                                                  
CONECT   16    8   12   22                                                  
CONECT   17    9   14   28                                                  
CONECT   18   10   25   28                                                  
CONECT   19   13   26   29                                                  
CONECT   20   15   27   30                                                  
CONECT   21   22   24   29                                                  
CONECT   22    5   14   16   21                                             
CONECT   23   12   24   30   31                                             
CONECT   24   15   21   23   31                                             
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   17   18                                                       
CONECT   29   19   21                                                       
CONECT   30   20   23                                                       
CONECT   31   23   24                                                       
CONECT   32    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

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3D PDB for NP0336357 (Eremopetasitenin B2)
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SMILES for NP0336357 (Eremopetasitenin B2)
CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C
Download
INCHI for NP0336357 (Eremopetasitenin B2)
InChI=1/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H32O7S
Average Mass464.5700 Da
Monoisotopic Mass464.18687 Da
IUPAC Name3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0^{1,10}.0^{3,8}]tetradecan-2-yl (2E)-2-methylbut-2-enoate
Traditional Name3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0^{1,10}.0^{3,8}]tetradecan-2-yl (2E)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C
InChI Identifier
InChI=1/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+
InChI KeyDDMWYCBISCBTIJ-PCGFSOLGNA-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
logP5.03ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area91.43 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity119.26 m³·mol⁻¹ChemAxon
Polarizability48.37 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 References