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Showing NP-Card for Eremopetasitenin D2 (NP0335014)

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Record Information
Version2.0
Created at2024-09-10 23:30:33 UTC
Updated at2024-09-10 23:30:33 UTC
NP-MRD IDNP0335014
Secondary Accession NumbersNone
Natural Product Identification
Common NameEremopetasitenin D2
DescriptionEremopetasitenin D2 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on Eremopetasitenin D2.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335014 (Eremopetasitenin D2)


  Mrv2104 05262302022D          

 33 35  0  0  0  0            999 V2000
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14  8  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  5  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29  6  1  0  0  0  0
 29 25  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 32 25  1  0  0  0  0
 33  7  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
Download

3D MOL for NP0335014 (Eremopetasitenin D2)

Download
3D SDF for NP0335014 (Eremopetasitenin D2)

  Mrv2104 05262302022D          

 33 35  0  0  0  0            999 V2000
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14  8  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  5  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29  6  1  0  0  0  0
 29 25  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 32 25  1  0  0  0  0
 33  7  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC12CC3CCC(OC(=O)\C=C\SC)C(C)C3(C)C(OC(=O)C(\C)=C/C)C1=C(C)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11+,14-8-

> <INCHI_KEY>
WAJCGTCCWFRXDF-LVIRMKODNA-N

> <FORMULA>
C25H34O7S

> <MOLECULAR_WEIGHT>
478.6

> <EXACT_MASS>
478.202524609

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98764436441077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
5.400151074333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.338358621268687

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
126.90979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335014 (Eremopetasitenin D2)
Download
PDB for NP0335014 (Eremopetasitenin D2)
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       3.864   8.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.137   9.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   5.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.371  -0.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.533   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.532   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.866   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.199   2.073   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.137   5.923   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.036   0.541   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      13.200   4.383   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   24                                                            
CONECT    6   29                                                            
CONECT    7   33                                                            
CONECT    8    1   14                                                       
CONECT    9   10   17                                                       
CONECT   10    9   18                                                       
CONECT   11   12   19                                                       
CONECT   12   11   33                                                       
CONECT   13   17   25                                                       
CONECT   14    2    8   22                                                  
CONECT   15    3   20   23                                                  
CONECT   16    4   18   24                                                  
CONECT   17    9   13   24                                                  
CONECT   18   10   16   30                                                  
CONECT   19   11   26   30                                                  
CONECT   20   15   21   25                                                  
CONECT   21   20   24   31                                                  
CONECT   22   14   27   31                                                  
CONECT   23   15   28   32                                                  
CONECT   24    5   16   17   21                                             
CONECT   25   13   20   29   32                                             
CONECT   26   19                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29    6   25                                                       
CONECT   30   18   19                                                       
CONECT   31   21   22                                                       
CONECT   32   23   25                                                       
CONECT   33    7   12                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

Download
3D PDB for NP0335014 (Eremopetasitenin D2)
Download
SMILES for NP0335014 (Eremopetasitenin D2)
COC12CC3CCC(OC(=O)\C=C\SC)C(C)C3(C)C(OC(=O)C(\C)=C/C)C1=C(C)C(=O)O2
Download
INCHI for NP0335014 (Eremopetasitenin D2)
InChI=1/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11+,14-8-
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H34O7S
Average Mass478.6000 Da
Monoisotopic Mass478.20252 Da
IUPAC Name9a-methoxy-3,4a,5-trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate
Traditional Name9a-methoxy-3,4a,5-trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
COC12CC3CCC(OC(=O)\C=C\SC)C(C)C3(C)C(OC(=O)C(\C)=C/C)C1=C(C)C(=O)O2
InChI Identifier
InChI=1/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11+,14-8-
InChI KeyWAJCGTCCWFRXDF-LVIRMKODNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene lactones  
Direct ParentTerpene lactones  
Alternative Parents
Substituents
  • Terpene lactone
    • 

  • Eremophilanolide or secoeremophilanolide
    • 

  • Sesquiterpenoid
    • 

  • Naphthofuran
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Ketal
    • 

  • Fatty acid ester
    • 

  • 2-furanone
    • 

  • Vinylogous thioester
    • 

  • Fatty acyl
    • 

  • Acrylic acid or derivatives
    • 

  • Dihydrofuran
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Thioenolether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Sulfenyl compound
    • 

  • Organic oxygen compound
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP5.4ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area88.13 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity126.91 m³·mol⁻¹ChemAxon
Polarizability50.99 ųChemAxon
Number of Rings3ChemAxon
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 ReferencesNot Available