NP-MRD: Showing NP-Card for Eremopetasitenin C2 (NP0335572)

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Record Information

Version

2.0

Created at

2024-09-11 02:13:27 UTC

Updated at

2024-09-11 02:13:28 UTC

NP-MRD ID

NP0335572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eremopetasitenin C2

Description

Based on a literature review very few articles have been published on Eremopetasitenin C2.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304452D          

 33 35  0  0  0  0            999 V2000
    1.3556    5.6479    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


  Mrv2104 05262304452D          

 33 35  0  0  0  0            999 V2000
    1.3556    5.6479    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>
NP0335572

> <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-ITPIBKHANA-N

> <FORMULA>
C25H34O7S

> <MOLECULAR_WEIGHT>
478.6

> <EXACT_MASS>
478.202524609

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.194254846204906

> <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 (2E)-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 (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.530  10.543   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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₇S

Average Mass

478.6000 Da

Monoisotopic Mass

478.20252 Da

IUPAC Name

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 (2E)-2-methylbut-2-enoate

Traditional Name

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 (2E)-2-methylbut-2-enoate

CAS Registry Number

Not 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 Key

WAJCGTCCWFRXDF-ITPIBKHANA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.4	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.91 m³·mol⁻¹	ChemAxon
Polarizability	51.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Eremopetasitenin C2 (NP0335572)

MOL for NP0335572 (Eremopetasitenin C2)

3D MOL for NP0335572 (Eremopetasitenin C2)

3D SDF for NP0335572 (Eremopetasitenin C2)

3D-SDF for NP0335572 (Eremopetasitenin C2)

PDB for NP0335572 (Eremopetasitenin C2)

3D PDB for NP0335572 (Eremopetasitenin C2)

SMILES for NP0335572 (Eremopetasitenin C2)

INCHI for NP0335572 (Eremopetasitenin C2)

Structure for NP0335572 (Eremopetasitenin C2)

3D Structure for NP0335572 (Eremopetasitenin C2)