NP-MRD: Showing NP-Card for (1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione (NP0164402)

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Record Information

Version

2.0

Created at

2022-09-02 23:16:21 UTC

Updated at

2022-09-02 23:16:22 UTC

NP-MRD ID

NP0164402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione

Description

(1R,3S,5R,7R,8S)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione is found in Hypericum henryi. Based on a literature review very few articles have been published on (1R,3S,5R,7R,8S)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309032201162D          

 42 45  0  0  1  0            999 V2000
   -4.6435   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -3.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -3.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0374    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4074    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -0.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    0.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8944   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -2.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -2.5178    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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 40  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 29 40  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 38  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 29 38  1  0  0  0  0
 27 29  1  0  0  0  0
 38 39  2  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END


  Mrv1652309032201162D          

 42 45  0  0  1  0            999 V2000
   -4.6435   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -3.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -3.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0374    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4074    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -0.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    0.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8944   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -2.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -2.5178    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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 40  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 29 40  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 38  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 29 38  1  0  0  0  0
 27 29  1  0  0  0  0
 38 39  2  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CC[C@]12C[C@@H]3[C@H](C=C(C)C)[C@](CC=C(C)C)(C1=O)C(=O)[C@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O4/c1-24(2)14-13-15-27(7)19-20-36-23-30-29(22-26(5)6)37(32(36)40,21-18-25(3)4)34(42)38(33(36)41,35(30,8)9)31(39)28-16-11-10-12-17-28/h10-12,14,16-19,22,29-30H,13,15,20-21,23H2,1-9H3/t29-,30+,36-,37+,38-/m0/s1

> <INCHI_KEY>
VMEJLYNTYLRLLY-AOSNJIBTSA-N

> <FORMULA>
C38H48O4

> <MOLECULAR_WEIGHT>
568.798

> <EXACT_MASS>
568.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.11917684651729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,8S)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
10.002730338666666

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.358026975782787

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
173.76929999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,8S)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.668  -6.585   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.433  -5.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.613  -4.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.019  -6.273   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.784  -5.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.370  -5.961   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.135  -5.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.315  -3.511   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.721  -5.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.628  -4.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.070   0.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.603   1.829   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.395   3.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.118   2.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.627   1.421   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.762   2.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.374   4.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.471   5.111   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.890   4.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.194  -1.628   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.074   0.059   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.403  -2.832   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.753  -3.816   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.376  -1.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.818  -0.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.783   1.017   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.305   0.782   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.862  -0.653   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.898  -1.854   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.536  -5.393   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.085  -3.781   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.857  -4.700   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                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25   38                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   25   27                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   11   26                                                  
CONECT   26   25                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   38   40                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   29   11   39                                                  
CONECT   39   38                                                            
CONECT   40   29   13   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₄

Average Mass

568.7980 Da

Monoisotopic Mass

568.35526 Da

IUPAC Name

(1R,3S,5R,7R,8S)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione

Traditional Name

(1R,3S,5R,7R,8S)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CC[C@]12C[C@@H]3[C@H](C=C(C)C)[C@](CC=C(C)C)(C1=O)C(=O)[C@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C

InChI Identifier

InChI=1S/C38H48O4/c1-24(2)14-13-15-27(7)19-20-36-23-30-29(22-26(5)6)37(32(36)40,21-18-25(3)4)34(42)38(33(36)41,35(30,8)9)31(39)28-16-11-10-12-17-28/h10-12,14,16-19,22,29-30H,13,15,20-21,23H2,1-9H3/t29-,30+,36-,37+,38-/m0/s1

InChI Key

VMEJLYNTYLRLLY-AOSNJIBTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypericum henryi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Adamantanone
Monoterpenoid
Aromatic monoterpenoid
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.26	ALOGPS
logP	10	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.77 m³·mol⁻¹	ChemAxon
Polarizability	66.12 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

162981295

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione (NP0164402)

MOL for NP0164402 ((1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione)

3D MOL for NP0164402 ((1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione)

3D SDF for NP0164402 ((1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione)

3D-SDF for NP0164402 ((1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione)

PDB for NP0164402 ((1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione)

3D PDB for NP0164402 ((1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione)

SMILES for NP0164402 ((1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione)

INCHI for NP0164402 ((1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione)

Structure for NP0164402 ((1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione)

3D Structure for NP0164402 ((1r,3s,5r,7r,8s)-5-benzoyl-3-(3,7-dimethylocta-2,6-dien-1-yl)-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-8-(2-methylprop-1-en-1-yl)adamantane-2,4,9-trione)