NP-MRD: Showing NP-Card for Euphpepluone S (NP0350633)

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Record Information

Version

2.0

Created at

2025-01-22 19:49:21 UTC

Updated at

2025-03-21 01:03:10 UTC

NP-MRD ID

NP0350633

Natural Product DOI

https://doi.org/10.57994/3611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Euphpepluone S

Description

Based on a literature review very few articles have been published on Euphpepluone S.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04212319572D          

 34 37  0  0  1  0            999 V2000
    3.8225   -0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -1.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6056   -2.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1594   -2.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -1.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -0.7961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3475   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    0.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1474    0.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.3524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6859    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1647    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.7974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6645   -1.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4567   -1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -1.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3985   -2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -3.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -4.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -3.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  3  6  1  1  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  6  0  0  0
  7 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
 17  2  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 27 32  2  0  0  0  0
 25 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END


  Mrv2104 04212319572D          

 34 37  0  0  1  0            999 V2000
    3.8225   -0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -1.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6056   -2.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1594   -2.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -1.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -0.7961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3475   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    0.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1474    0.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.3524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6859    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1647    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.7974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6645   -1.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4567   -1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -1.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3985   -2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -3.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -4.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -3.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  3  6  1  1  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  6  0  0  0
  7 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
 17  2  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 27 32  2  0  0  0  0
 25 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](OC(=O)C(\C)=C/C)C(=C)[C@H](O)[C@]([H])(C4=O)[C@]1([H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-8-11(2)22(29)31-21-14(5)18(26)16-17-15(23(17,6)7)9-13(4)24(20(16)28)10-12(3)19(27)25(21,24)30/h8,10,13,15-19,21,26-27,30H,5,9H2,1-4,6-7H3/b11-8-/t13-,15-,16-,17-,18+,19+,21-,24+,25-/m1/s1

> <INCHI_KEY>
MHSQMPZXXZSBPF-GFYRSOSFSA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.541

> <EXACT_MASS>
430.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.703395315195344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5R,6R,8R,9R,10R,12R,14R)-4,5,8-trihydroxy-3,11,11,14-tetramethyl-7-methylidene-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadec-2-en-6-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.769406481000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.822626375031382

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.134883250973397

> <JCHEM_PKA_STRONGEST_BASIC>
-3.18903199496781

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
116.37099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,6R,8R,9R,10R,12R,14R)-4,5,8-trihydroxy-3,11,11,14-tetramethyl-7-methylidene-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadec-2-en-6-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-APR-23         0                                  
HETATM    1  O   UNK     0       7.135  -0.382   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.208  -1.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.377  -2.508   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.731  -3.978   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.764  -5.120   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0       8.606  -3.436   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       8.610  -1.486   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.982  -0.787   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.909  -2.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.032   0.340   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       9.456  -2.773   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       8.690   0.052   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       9.609   1.288   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       7.476   1.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.938   0.658   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.014   1.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.067  -0.765   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.041   0.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.549   0.051   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.336   1.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.502  -1.489   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.240  -2.372   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.963  -1.970   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.719  -2.879   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.978  -3.557   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.611  -4.266   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.541  -5.804   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.174  -6.513   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.124  -5.684   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.104  -8.052   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.402  -8.881   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.839  -6.634   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.240  -4.464   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.004  -5.986   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    6    7                                             
CONECT    4    3    5   33                                                  
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    3    8   11   12                                             
CONECT    8    7    9   10   12                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    7    8   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    2   18   23                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   17   21   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   25    4   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₆

Average Mass

430.5410 Da

Monoisotopic Mass

430.23554 Da

IUPAC Name

(1S,4S,5R,6R,8R,9R,10R,12R,14R)-4,5,8-trihydroxy-3,11,11,14-tetramethyl-7-methylidene-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadec-2-en-6-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(1S,4S,5R,6R,8R,9R,10R,12R,14R)-4,5,8-trihydroxy-3,11,11,14-tetramethyl-7-methylidene-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadec-2-en-6-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](OC(=O)C(\C)=C/C)C(=C)[C@H](O)[C@]([H])(C4=O)[C@]1([H])C2(C)C

InChI Identifier

InChI=1S/C25H34O6/c1-8-11(2)22(29)31-21-14(5)18(26)16-17-15(23(17,6)7)9-13(4)24(20(16)28)10-12(3)19(27)25(21,24)30/h8,10,13,15-19,21,26-27,30H,5,9H2,1-4,6-7H3/b11-8-/t13-,15-,16-,17-,18+,19+,21-,24+,25-/m1/s1

InChI Key

MHSQMPZXXZSBPF-GFYRSOSFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yangyanl111@163.com	Xiamen university	Yang yanlan	2025-01-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yangyanl111@163.com	Xiamen university	Yang yanlan	2025-01-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yangyanl111@163.com	Xiamen university	Yang yanlan	2025-01-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yangyanl111@163.com	Xiamen university	Yang yanlan	2025-01-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yangyanl111@163.com	Xiamen university	Yang yanlan	2025-01-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yangyanl111@163.com	Xiamen university	Yang yanlan	2025-01-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CDCl₃, simulated)	yangyanl111@163.com	Xiamen university	Yang yanlan	2025-01-22	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Euphorbia Euphorbia peplus		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	2.77	ChemAxon
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	116.37 m³·mol⁻¹	ChemAxon
Polarizability	46.7 Å³	ChemAxon
Number of Rings	4	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

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

Showing NP-Card for Euphpepluone S (NP0350633)

MOL for NP0350633 (Euphpepluone S)

3D MOL for NP0350633 (Euphpepluone S)

3D SDF for NP0350633 (Euphpepluone S)

3D-SDF for NP0350633 (Euphpepluone S)

PDB for NP0350633 (Euphpepluone S)

3D PDB for NP0350633 (Euphpepluone S)

SMILES for NP0350633 (Euphpepluone S)

INCHI for NP0350633 (Euphpepluone S)

Structure for NP0350633 (Euphpepluone S)

3D Structure for NP0350633 (Euphpepluone S)