NP-MRD: Showing NP-Card for Hymenotamayonin E (NP0332432)

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Record Information

Version

2.0

Created at

2024-01-24 04:28:40 UTC

Updated at

2025-02-11 15:46:58 UTC

NP-MRD ID

NP0332432

Natural Product DOI

https://doi.org/10.57994/1660

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hymenotamayonin E

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01242404282D          

 38 41  0  0  1  0            999 V2000
    6.8836   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    1.1222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5422    0.4268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1991   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8584    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    1.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0593    0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    2.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    2.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    0.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6217   -0.1562    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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  6  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  1  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 27 29  1  6  0  0  0
 27 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  8 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv2104 01242404282D          

 38 41  0  0  1  0            999 V2000
    6.8836   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    1.1222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5422    0.4268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1991   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8584    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    1.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0593    0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    2.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    2.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    0.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6217   -0.1562    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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  6  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  1  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 27 29  1  6  0  0  0
 27 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  8 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@]23CC[C@@]([H])(C4=CC(O)=C(OC)C(CC=C(C)C)=C4)[C@](CC=C(C)C)(C(=O)C=C2O1)C3=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O5/c1-18(2)8-9-21-14-22(15-24(32)28(21)35-7)23-11-12-30-17-25(20(5)6)36-27(30)16-26(33)31(23,29(30)34)13-10-19(3)4/h8,10,14-16,23,25,32H,5,9,11-13,17H2,1-4,6-7H3/t23-,25+,30+,31+/m0/s1

> <INCHI_KEY>
NBYLKKTZVKYVKF-GESPZFIPSA-N

> <FORMULA>
C31H38O5

> <MOLECULAR_WEIGHT>
490.64

> <EXACT_MASS>
490.271924324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.16769461466695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,8R,9S)-9-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione

> <JCHEM_LOGP>
6.903703179333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.813452458183503

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5724111085946975

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
145.54259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,8R,9S)-9-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-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      12.849  -4.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.816  -2.927   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.337  -3.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.261  -1.491   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.739  -1.253   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.184   0.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.662   0.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.107   1.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.586   2.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.612   0.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.838  -0.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.645  -1.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.871  -2.594   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.677  -4.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.291  -1.998   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       8.573   3.277   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       7.061   3.607   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.470   3.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.404   2.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.469   1.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.042  -0.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.625  -0.486   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.241  -1.897   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.522   1.665   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.466   2.882   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.326   3.677   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.886   3.111   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.977   1.566   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       2.035   4.644   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       0.588   3.941   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.779   3.232   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.658   5.479   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.074   3.056   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.595   2.819   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.562   4.018   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.150   1.382   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.672   1.145   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.227  -0.292   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   36                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   16   17                                             
CONECT   10    9   11   22   24                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24   26                                             
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   10   23                                                  
CONECT   23   22                                                            
CONECT   24   19   10   25                                                  
CONECT   25   24                                                            
CONECT   26   19   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27   20                                                       
CONECT   29   27                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    8   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    6   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈O₅

Average Mass

490.6400 Da

Monoisotopic Mass

490.27192 Da

IUPAC Name

(1R,3R,8R,9S)-9-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione

Traditional Name

(1R,3R,8R,9S)-9-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@]23CC[C@@]([H])(C4=CC(O)=C(OC)C(CC=C(C)C)=C4)[C@](CC=C(C)C)(C(=O)C=C2O1)C3=O)C(C)=C

InChI Identifier

InChI=1S/C31H38O5/c1-18(2)8-9-21-14-22(15-24(32)28(21)35-7)23-11-12-30-17-25(20(5)6)36-27(30)16-26(33)31(23,29(30)34)13-10-19(3)4/h8,10,14-16,23,25,32H,5,9,11-13,17H2,1-4,6-7H3/t23-,25+,30+,31+/m0/s1

InChI Key

NBYLKKTZVKYVKF-GESPZFIPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, 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
Hymenocardia 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
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Enone
Acryloyl-group
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	6.9	ChemAxon
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.54 m³·mol⁻¹	ChemAxon
Polarizability	55.17 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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 ]
DOI: 10.3389/fchem.2024.1371982
PMID: 38638877

Showing NP-Card for Hymenotamayonin E (NP0332432)

MOL for NP0332432 (Hymenotamayonin E)

3D MOL for NP0332432 (Hymenotamayonin E)

3D SDF for NP0332432 (Hymenotamayonin E)

3D-SDF for NP0332432 (Hymenotamayonin E)

PDB for NP0332432 (Hymenotamayonin E)

3D PDB for NP0332432 (Hymenotamayonin E)

SMILES for NP0332432 (Hymenotamayonin E)

INCHI for NP0332432 (Hymenotamayonin E)

Structure for NP0332432 (Hymenotamayonin E)

3D Structure for NP0332432 (Hymenotamayonin E)