NP-MRD: Showing NP-Card for hyperadaman A (NP0332117)

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Record Information

Version

2.0

Created at

2023-11-15 04:00:34 UTC

Updated at

2025-02-11 15:44:25 UTC

NP-MRD ID

NP0332117

Natural Product DOI

https://doi.org/10.57994/1274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hyperadaman A

Description

Hyperadaman A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on hyperadaman A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11152304002D          

 41 46  0  0  1  0            999 V2000
    6.4992    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    0.2930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4220    0.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -0.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2611   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -1.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1454   -2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -3.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -4.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -1.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6681   -1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   -1.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -0.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -0.3401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5465    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    0.1908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6857    0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    2.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -2.4539    0.0000 O   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  2  0  0  0  0
 12 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22  8  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 27  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  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
 34 38  2  0  0  0  0
 32 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  2  0  0  0  0
 21 41  2  0  0  0  0
M  END


  Mrv2104 11152304002D          

 41 46  0  0  1  0            999 V2000
    6.4992    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    0.2930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4220    0.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -0.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2611   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -1.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1454   -2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -3.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -4.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -1.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6681   -1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   -1.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -0.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -0.3401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5465    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    0.1908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6857    0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    2.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -2.4539    0.0000 O   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  2  0  0  0  0
 12 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22  8  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 27  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  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
 34 38  2  0  0  0  0
 32 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  2  0  0  0  0
 21 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]34C[C@@H]5[C@]([H])(C=C(C)C)[C@@](CC(=O)C(C)=C)(C(=O)[C@](C(=O)C6=CC=CC=C6)(C3=O)C5(C)C)[C@@]4(O1)OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O6/c1-18(2)14-21-22-15-30-17-24-29(7,8)39-33(30,38-24)31(21,16-23(34)19(3)4)27(37)32(26(30)36,28(22,5)6)25(35)20-12-10-9-11-13-20/h9-14,21-22,24H,3,15-17H2,1-2,4-8H3/t21-,22+,24+,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
AJQPLLMPCABJPU-PVBZWRFQSA-N

> <FORMULA>
C33H38O6

> <MOLECULAR_WEIGHT>
530.661

> <EXACT_MASS>
530.266838944

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.109356107897455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7S,9R,11R,14S)-9-benzoyl-4,4,10,10-tetramethyl-7-(3-methyl-2-oxobut-3-en-1-yl)-14-(2-methylprop-1-en-1-yl)-5,15-dioxapentacyclo[7.3.1.1^{3,6}.1^{7,11}.0^{1,6}]pentadecane-8,13-dione

> <JCHEM_LOGP>
6.8073960553333315

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.202338190343884

> <JCHEM_PKA_STRONGEST_BASIC>
-4.004032233510554

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
146.99860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,9R,11R,14S)-9-benzoyl-4,4,10,10-tetramethyl-7-(3-methyl-2-oxobut-3-en-1-yl)-14-(2-methylprop-1-en-1-yl)-5,15-dioxapentacyclo[7.3.1.1^{3,6}.1^{7,11}.0^{1,6}]pentadecane-8,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-NOV-23         0                                  
HETATM    1  C   UNK     0      12.132   0.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.452   1.724   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.310   3.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.916   1.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.059   0.547   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       8.254   1.860   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       9.497  -1.026   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.954  -1.891   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.548  -2.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.133  -3.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.849  -1.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.010  -2.521   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.605  -3.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.672  -5.167   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.268  -6.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.335  -7.813   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.807  -7.618   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.212  -6.197   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.145  -4.972   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.132  -4.136   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.646  -3.409   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.431  -2.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.980  -3.088   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.584  -2.267   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       2.291  -3.103   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       4.855  -1.441   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.142  -0.635   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.753   0.225   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.409  -0.657   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.495   0.583   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.871  -0.739   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.455   0.356   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.880   1.785   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.830   2.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.255   4.426   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.730   4.642   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.205   5.638   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.355   2.780   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.346  -0.904   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.696  -0.162   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.647  -4.581   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   32                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7   22                                                       
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   21   39                                             
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   13                                                            
CONECT   21   12   22   41                                                  
CONECT   22   21    8   23   27                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   29                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   22   26   28   32                                             
CONECT   28   27   29                                                       
CONECT   29   28   24   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27    5   33   39                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34                                                            
CONECT   39   32   12   40                                                  
CONECT   40   39                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₆

Average Mass

530.6610 Da

Monoisotopic Mass

530.26684 Da

IUPAC Name

(1S,3R,6S,7S,9R,11R,14S)-9-benzoyl-4,4,10,10-tetramethyl-7-(3-methyl-2-oxobut-3-en-1-yl)-14-(2-methylprop-1-en-1-yl)-5,15-dioxapentacyclo[7.3.1.1^{3,6}.1^{7,11}.0^{1,6}]pentadecane-8,13-dione

Traditional Name

(1S,3R,6S,7S,9R,11R,14S)-9-benzoyl-4,4,10,10-tetramethyl-7-(3-methyl-2-oxobut-3-en-1-yl)-14-(2-methylprop-1-en-1-yl)-5,15-dioxapentacyclo[7.3.1.1^{3,6}.1^{7,11}.0^{1,6}]pentadecane-8,13-dione

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]34C[C@@H]5[C@]([H])(C=C(C)C)[C@@](CC(=O)C(C)=C)(C(=O)[C@](C(=O)C6=CC=CC=C6)(C3=O)C5(C)C)[C@@]4(O1)OC2(C)C

InChI Identifier

InChI=1S/C33H38O6/c1-18(2)14-21-22-15-30-17-24-29(7,8)39-33(30,38-24)31(21,16-23(34)19(3)4)27(37)32(26(30)36,28(22,5)6)25(35)20-12-10-9-11-13-20/h9-14,21-22,24H,3,15-17H2,1-2,4-8H3/t21-,22+,24+,30-,31-,32-,33-/m0/s1

InChI Key

AJQPLLMPCABJPU-PVBZWRFQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2024-05-03	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	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, 400.132470967, CDCl₃, simulated)	Not Available	Not Available	Not Available	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Hypericum wilsonii		Not Available

Chemical Taxonomy

Description

This compound 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
Alkyl-phenylketone
Adamantanone
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Ketal
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Enone
Acryloyl-group
Meta-dioxolane
Ketone
Oxacycle
Organoheterocyclic compound
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	6.81	ChemAxon
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	147 m³·mol⁻¹	ChemAxon
Polarizability	57.11 Å³	ChemAxon
Number of Rings	6	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

Showing NP-Card for hyperadaman A (NP0332117)

MOL for NP0332117 (hyperadaman A)

3D MOL for NP0332117 (hyperadaman A)

3D SDF for NP0332117 (hyperadaman A)

3D-SDF for NP0332117 (hyperadaman A)

PDB for NP0332117 (hyperadaman A)

3D PDB for NP0332117 (hyperadaman A)

SMILES for NP0332117 (hyperadaman A)

INCHI for NP0332117 (hyperadaman A)

Structure for NP0332117 (hyperadaman A)

3D Structure for NP0332117 (hyperadaman A)