NP-MRD: Showing NP-Card for Eremopetasitenin C1 (NP0335775)

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Record Information

Version

2.0

Created at

2024-09-11 03:10:47 UTC

Updated at

2024-09-11 03:10:48 UTC

NP-MRD ID

NP0335775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eremopetasitenin C1

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305432D          

 27 29  0  0  0  0            999 V2000
   -0.0734    5.6479    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
   -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
   -0.0734    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
    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
    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
    4.2135    2.3479    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
    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  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25  6  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
M  END


  Mrv2104 05262305432D          

 27 29  0  0  0  0            999 V2000
   -0.0734    5.6479    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
   -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
   -0.0734    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
    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
    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
    4.2135    2.3479    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
    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  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25  6  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335775

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7+

> <INCHI_KEY>
BMPRGPGLZWJNOP-YRNVUSSQNA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.465

> <EXACT_MASS>
378.204238686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.654616262715486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-9a-methoxy-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>
3.7359931946666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.936706305222042

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8264846620958792

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
100.26149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-9a-methoxy-3,4a,5-trimethyl-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      -0.137  10.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   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      -0.137   9.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.137   5.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.036   0.541   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   20                                                            
CONECT    6   25                                                            
CONECT    7    1   11                                                       
CONECT    8    9   14                                                       
CONECT    9    8   15                                                       
CONECT   10   14   21                                                       
CONECT   11    2    7   18                                                  
CONECT   12    3   16   19                                                  
CONECT   13    4   15   20                                                  
CONECT   14    8   10   20                                                  
CONECT   15    9   13   22                                                  
CONECT   16   12   17   21                                                  
CONECT   17   16   20   26                                                  
CONECT   18   11   23   26                                                  
CONECT   19   12   24   27                                                  
CONECT   20    5   13   14   17                                             
CONECT   21   10   16   25   27                                             
CONECT   22   15                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25    6   21                                                       
CONECT   26   17   18                                                       
CONECT   27   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₆

Average Mass

378.4650 Da

Monoisotopic Mass

378.20424 Da

IUPAC Name

6-hydroxy-9a-methoxy-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 Name

6-hydroxy-9a-methoxy-3,4a,5-trimethyl-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(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2

InChI Identifier

InChI=1/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7+

InChI Key

BMPRGPGLZWJNOP-YRNVUSSQNA-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	3.74	ChemAxon
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.26 m³·mol⁻¹	ChemAxon
Polarizability	40.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Eremopetasitenin C1 (NP0335775)

MOL for NP0335775 (Eremopetasitenin C1)

3D MOL for NP0335775 (Eremopetasitenin C1)

3D SDF for NP0335775 (Eremopetasitenin C1)

3D-SDF for NP0335775 (Eremopetasitenin C1)

PDB for NP0335775 (Eremopetasitenin C1)

3D PDB for NP0335775 (Eremopetasitenin C1)

SMILES for NP0335775 (Eremopetasitenin C1)

INCHI for NP0335775 (Eremopetasitenin C1)

Structure for NP0335775 (Eremopetasitenin C1)

3D Structure for NP0335775 (Eremopetasitenin C1)