NP-MRD: Showing NP-Card for Hymenotamayonin J (NP0332431)

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Record Information

Version

2.0

Created at

2024-01-24 04:19:45 UTC

Updated at

2024-09-03 04:19:11 UTC

NP-MRD ID

NP0332431

Natural Product DOI

https://doi.org/10.57994/1659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hymenotamayonin J

Description

Hymenotamayonin J belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Hymenotamayonin J was first documented in 2024 (PMID: 38638877). Based on a literature review very few articles have been published on Hymenotamayonin J.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01242404192D          

 39 42  0  0  1  0            999 V2000
    0.1666   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -6.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -4.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -3.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -1.0768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5292   -1.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6283    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8753   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.0420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1537   -1.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287   -1.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    1.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014    0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110   -2.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -4.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 26  2  0  0  0  0
 13 27  1  0  0  0  0
 18 27  1  6  0  0  0
 27 28  2  0  0  0  0
 13 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END


  Mrv2104 01242404192D          

 39 42  0  0  1  0            999 V2000
    0.1666   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -6.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -4.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -3.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -1.0768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5292   -1.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6283    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8753   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.0420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1537   -1.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287   -1.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    1.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014    0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110   -2.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -4.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 26  2  0  0  0  0
 13 27  1  0  0  0  0
 18 27  1  6  0  0  0
 27 28  2  0  0  0  0
 13 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O)C[C@@]23C(=O)[C@@](CC=C(C)C)(CC[C@@]2([H])C2=CC(O)=C(OC)C(CC=C(C)C)=C2)C(=O)C=C3OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O6/c1-18(2)8-9-20-14-21(15-23(32)27(20)36-7)22-11-13-30(12-10-19(3)4)24(33)16-26-31(22,28(30)35)17-25(34)29(5,6)37-26/h8,10,14-16,22,25,32,34H,9,11-13,17H2,1-7H3/t22-,25-,30-,31+/m0/s1

> <INCHI_KEY>
HXAODUDISTZHNU-USWVPUSVSA-N

> <FORMULA>
C31H40O6

> <MOLECULAR_WEIGHT>
508.655

> <EXACT_MASS>
508.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.21440818007984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,9R,12S)-3-hydroxy-12-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-4,4-dimethyl-9-(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

> <JCHEM_LOGP>
5.936141765333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.94335125974226

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.813588220472154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2609922587784985

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
147.44719999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,9R,12S)-3-hydroxy-12-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-4,4-dimethyl-9-(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-24         0                                  
HETATM    1  C   UNK     0       0.311  -9.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.828  -9.892   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.356 -11.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.817  -8.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.289  -7.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.278  -6.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.750  -4.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.739  -3.457   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.211  -2.010   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       4.721  -2.313   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       1.608  -1.809   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.065  -0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.110   0.921   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.040   2.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.633   2.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.252   0.645   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.827   0.730   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.360  -0.768   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.367  -2.008   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.928  -1.945   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.754  -3.245   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       6.214  -3.309   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       7.643  -0.569   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.032  -1.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.973   0.208   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.374   3.614   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.248   0.075   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.173   1.306   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.892   1.863   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.533   1.280   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.751   2.223   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.176   1.639   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.543   3.749   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.256  -3.723   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.784  -5.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.301  -5.436   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.795  -6.350   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.323  -7.797   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.334  -8.977   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   11   18                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   27   29                                             
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   23                                                       
CONECT   18   16    9   19   27                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   17   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   14                                                            
CONECT   27   13   18   28                                                  
CONECT   28   27                                                            
CONECT   29   13   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    8   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₆

Average Mass

508.6550 Da

Monoisotopic Mass

508.28249 Da

IUPAC Name

(1R,3S,9R,12S)-3-hydroxy-12-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-4,4-dimethyl-9-(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

Traditional Name

(1R,3S,9R,12S)-3-hydroxy-12-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-4,4-dimethyl-9-(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)C[C@@]23C(=O)[C@@](CC=C(C)C)(CC[C@@]2([H])C2=CC(O)=C(OC)C(CC=C(C)C)=C2)C(=O)C=C3OC1(C)C

InChI Identifier

InChI=1S/C31H40O6/c1-18(2)8-9-20-14-21(15-23(32)27(20)36-7)22-11-13-30(12-10-19(3)4)24(33)16-26-31(22,28(30)35)17-25(34)29(5,6)37-26/h8,10,14-16,22,25,32,34H,9,11-13,17H2,1-7H3/t22-,25-,30-,31+/m0/s1

InChI Key

HXAODUDISTZHNU-USWVPUSVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	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, CD₃OD, simulated)	luis.guerrero@unige.ch	University of Geneva	Luis Quiros-Guerrero, PhD	2024-05-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
punctata		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Cyclohexylphenol
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	5.94	ChemAxon
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	147.45 m³·mol⁻¹	ChemAxon
Polarizability	57.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Quiros-Guerrero LM, Marcourt L, Chaiwangrach N, Koval A, Ferreira Queiroz E, David B, Grondin A, Katanaev VL, Wolfender JL: Integration of Wnt-inhibitory activity and structural novelty scoring results to uncover novel bioactive natural products: new Bicyclo[3.3.1]non-3-ene-2,9-diones from the leaves of Hymenocardia punctata. Front Chem. 2024 Apr 4;12:1371982. doi: 10.3389/fchem.2024.1371982. eCollection 2024. [PubMed:38638877 ]

Showing NP-Card for Hymenotamayonin J (NP0332431)

MOL for NP0332431 (Hymenotamayonin J)

3D MOL for NP0332431 (Hymenotamayonin J)

3D SDF for NP0332431 (Hymenotamayonin J)

3D-SDF for NP0332431 (Hymenotamayonin J)

PDB for NP0332431 (Hymenotamayonin J)

3D PDB for NP0332431 (Hymenotamayonin J)

SMILES for NP0332431 (Hymenotamayonin J)

INCHI for NP0332431 (Hymenotamayonin J)

Structure for NP0332431 (Hymenotamayonin J)

3D Structure for NP0332431 (Hymenotamayonin J)