NP-MRD: Showing NP-Card for perovskatone A (NP0042565)

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Record Information

Version

2.0

Created at

2021-06-21 00:12:07 UTC

Updated at

2021-06-30 00:17:43 UTC

NP-MRD ID

NP0042565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

perovskatone A

Provided By

JEOL Database JEOL Logo

Description

Perovskatone A belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group. perovskatone A is found in Perovskia atriplicifolia. perovskatone A was first documented in 2013 (Jiang, Z.-Y., et al.). Based on a literature review very few articles have been published on Perovskatone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102123D          

 59 61  0  0  0  0            999 V2000
    4.7367   -1.0395   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -2.3715   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -3.0212    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -2.8885   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -3.9369    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -4.6274    1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -4.3926    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -5.7461    1.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1031   -5.6277    2.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -6.9433    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -3.7938    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -2.6428   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1275   -2.2696   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775   -2.2177   -2.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2164    0.5693   -0.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6014    0.5530    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 19  1  0  0  0  0
 14  4  1  0  0  0  0
 17 16  1  0  0  0  0
 11  7  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
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 25 26  1  0  0  0  0
 14 15  2  0  0  0  0
 16 13  1  0  0  0  0
  4  2  1  0  0  0  0
 22 25  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
  2  3  2  0  0  0  0
 27 12  1  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  2  0  0  0  0
  8 10  1  0  0  0  0
 20 21  1  0  0  0  0
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 17 18  1  1  0  0  0
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 12 11  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102123D          

 59 61  0  0  0  0            999 V2000
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    4.3900   -2.3715   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9099   -0.3322   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -0.6160   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -4.2558    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -6.0358    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -5.5029    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -6.5326    3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -4.7786    3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -7.8795    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -6.9763   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -6.9333    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -4.3475    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.0376   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -0.5709   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.2466    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183    1.9958   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    2.1799   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    4.0427   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    3.1693    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    3.6769    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    2.9169   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    0.6074    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    2.3516    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.6789    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275    1.2092   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642    0.4991    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    2.2394    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    0.3250   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -1.1762    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -1.1546    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -2.0651   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -3.1048   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 14  4  1  0  0  0  0
 17 16  1  0  0  0  0
 11  7  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
  7  5  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  2  0  0  0  0
 16 13  1  0  0  0  0
  4  2  1  0  0  0  0
 22 25  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
  2  3  2  0  0  0  0
 27 12  1  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  2  0  0  0  0
  8 10  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
 13 14  1  0  0  0  0
 17 18  1  1  0  0  0
 25 17  1  0  0  0  0
 22 24  1  0  0  0  0
 12 11  1  0  0  0  0
 25 55  1  6  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 11 39  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  6 31  1  0  0  0  0
  8 32  1  1  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 18 42  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])([H])[H])C(=O)C2=C(C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@](O[H])(C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-13(2)16-11-15-7-8-18-22(4,5)9-6-10-23(18,27)12-17(15)21(26)19(14(3)24)20(16)25/h11,13,18,25,27H,6-10,12H2,1-5H3/t18-,23-/m0/s1

> <INCHI_KEY>
CZCNOWAZNPUCJO-MBSDFSHPSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35447578347441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-(propan-2-yl)tricyclo[9.5.0.0^{3,8}]hexadeca-1(11),12,14-trien-16-one

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.6852798586666653

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.450676684905478

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.28652884188455

> <JCHEM_PKA_STRONGEST_BASIC>
3.1205835044193506

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
108.8666

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8S)-15-acetyl-3,14-dihydroxy-13-isopropyl-7,7-dimethyltricyclo[9.5.0.0^{3,8}]hexadeca-1(11),12,14-trien-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
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    0.6965   -1.8118   -1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5775   -2.2177   -2.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6014    0.5530    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0879    2.8544   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    1.4912    0.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9304    1.5284    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    1.3451    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    0.3199   -0.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0171   -1.0701    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -2.2592   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5183    1.9958   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1937    0.6074    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8545    1.6789    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0913   -1.1546    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -2.0651   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -3.1048   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 14  4  1  0
 17 16  1  0
 11  7  2  0
 21 22  1  0
  4  5  2  0
  7  5  1  0
 25 26  1  0
 14 15  2  0
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  4  2  1  0
 22 25  1  0
  2  1  1  0
 26 27  1  0
  2  3  2  0
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  5  6  1  0
 17 19  1  0
  7  8  1  0
  8  9  1  0
 12 13  2  0
  8 10  1  0
 20 21  1  0
 22 23  1  1
 13 14  1  0
 17 18  1  1
 25 17  1  0
 22 24  1  0
 12 11  1  0
 25 55  1  6
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 19 43  1  0
 19 44  1  0
 16 40  1  0
 16 41  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 11 39  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  1
  9 33  1  0
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 23 49  1  0
 23 50  1  0
 23 51  1  0
 18 42  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.737  -1.040  -0.751  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.390  -2.372  -0.135  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.243  -3.021   0.478  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.991  -2.889  -0.258  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.550  -3.937   0.468  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.475  -4.627   1.269  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.266  -4.393   0.518  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.988  -5.746   1.268  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.103  -5.628   2.793  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.784  -6.943   0.725  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.130  -3.794   0.069  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.189  -2.643  -0.563  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.697  -1.812  -1.137  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.127  -2.270  -1.322  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.578  -2.218  -2.453  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.368  -0.458  -1.718  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.216   0.569  -0.710  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.601   0.553   0.467  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.040   1.969  -1.341  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.611   3.086  -0.480  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.088   2.854  -0.208  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.390   1.491   0.464  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.930   1.528   1.937  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.933   1.345   0.478  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.728   0.320  -0.372  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.017  -1.070   0.253  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.662  -2.259  -0.646  0.00  0.00           C+0
HETATM   28  H   UNK     0       4.995  -1.174  -1.804  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.910  -0.332  -0.645  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.597  -0.616  -0.224  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.376  -4.256   1.140  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.057  -6.036   1.086  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.136  -5.503   3.130  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.714  -6.533   3.273  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.519  -4.779   3.165  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.354  -7.880   1.100  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.744  -6.976  -0.369  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.833  -6.933   1.032  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.772  -4.348   0.351  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.300  -0.038  -2.120  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.295  -0.571  -2.586  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.393  -0.247   0.979  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.518   1.996  -2.329  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.027   2.180  -1.493  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.485   4.043  -1.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.053   3.169   0.459  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.469   3.677   0.412  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.628   2.917  -1.162  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.194   0.607   2.467  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.418   2.352   2.473  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.855   1.679   2.044  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.327   1.209  -0.536  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.264   0.499   1.087  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.408   2.239   0.898  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.249   0.325  -1.342  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.525  -1.176   1.226  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.091  -1.155   0.447  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.950  -2.065  -1.687  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.294  -3.105  -0.343  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4   14    5    2                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   31                                                       
CONECT    7   11    5    8                                                  
CONECT    8    7    9   10   32                                             
CONECT    9    8   33   34   35                                             
CONECT   10    8   36   37   38                                             
CONECT   11    7   12   39                                                  
CONECT   12   27   13   11                                                  
CONECT   13   16   12   14                                                  
CONECT   14    4   15   13                                                  
CONECT   15   14                                                            
CONECT   16   17   13   40   41                                             
CONECT   17   16   19   18   25                                             
CONECT   18   17   42                                                       
CONECT   19   20   17   43   44                                             
CONECT   20   19   21   45   46                                             
CONECT   21   22   20   47   48                                             
CONECT   22   21   25   23   24                                             
CONECT   23   22   49   50   51                                             
CONECT   24   22   52   53   54                                             
CONECT   25   26   22   17   55                                             
CONECT   26   25   27   56   57                                             
CONECT   27   26   12   58   59                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

RDKit          3D

59 61  0  0  0  0  0  0  0  0999 V2000
    4.7367   -1.0395   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -2.3715   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -3.0212    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -2.8885   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -3.9369    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -4.6274    1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -4.3926    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -5.7461    1.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1031   -5.6277    2.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -6.9433    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -3.7938    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -2.6428   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.8118   -1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -2.2696   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775   -2.2177   -2.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -0.4580   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    0.5693   -0.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6014    0.5530    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    1.9687   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    3.0859   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    2.8544   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    1.4912    0.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9304    1.5284    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    1.3451    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    0.3199   -0.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0171   -1.0701    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -2.2592   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -1.1736   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -0.3322   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -0.6160   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -4.2558    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -6.0358    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -5.5029    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -6.5326    3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -4.7786    3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -7.8795    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -6.9763   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -6.9333    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -4.3475    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.0376   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -0.5709   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.2466    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183    1.9958   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    2.1799   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    4.0427   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    3.1693    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    3.6769    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    2.9169   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    0.6074    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    2.3516    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.6789    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275    1.2092   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642    0.4991    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    2.2394    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    0.3250   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -1.1762    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -1.1546    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -2.0651   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -3.1048   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 14  4  1  0
 17 16  1  0
 11  7  2  0
 21 22  1  0
  4  5  2  0
  7  5  1  0
 25 26  1  0
 14 15  2  0
 16 13  1  0
  4  2  1  0
 22 25  1  0
  2  1  1  0
 26 27  1  0
  2  3  2  0
 27 12  1  0
  5  6  1  0
 17 19  1  0
  7  8  1  0
  8  9  1  0
 12 13  2  0
  8 10  1  0
 20 21  1  0
 22 23  1  1
 13 14  1  0
 17 18  1  1
 25 17  1  0
 22 24  1  0
 12 11  1  0
 25 55  1  6
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 19 43  1  0
 19 44  1  0
 16 40  1  0
 16 41  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 11 39  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 18 42  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₄

Average Mass

372.5050 Da

Monoisotopic Mass

372.23006 Da

IUPAC Name

(3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-(propan-2-yl)tricyclo[9.5.0.0^{3,8}]hexadeca-1(11),12,14-trien-16-one

Traditional Name

(3S,8S)-15-acetyl-3,14-dihydroxy-13-isopropyl-7,7-dimethyltricyclo[9.5.0.0^{3,8}]hexadeca-1(11),12,14-trien-16-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])([H])[H])C(=O)C2=C(C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@](O[H])(C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C23H32O4/c1-13(2)16-11-15-7-8-18-22(4,5)9-6-10-23(18,27)12-17(15)21(26)19(14(3)24)20(16)25/h11,13,18,25,27H,6-10,12H2,1-5H3/t18-,23-/m0/s1

InChI Key

CZCNOWAZNPUCJO-MBSDFSHPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia yangii	JEOL database	Jiang, Z.-Y., et al, Tetrahedron Lett. 54, 3886 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Hydrocarbon derivatives

Class

Tropones

Sub Class

Not Available

Direct Parent

Tropones

Alternative Parents

Substituents

Aryl alkyl ketone
Aryl ketone
Tropone
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Ketone
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
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	3.47	ALOGPS
logP	3.69	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	3.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.87 m³·mol⁻¹	ChemAxon
Polarizability	42.35 Å³	ChemAxon
Number of Rings	3	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

29355874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71770712

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang, Z.-Y., et al. (2013). Jiang, Z.-Y., et al, Tetrahedron Lett. 54, 3886 (2013). Tetrahedron Lett.

Showing NP-Card for perovskatone A (NP0042565)

MOL for NP0042565 (perovskatone A)

3D MOL for NP0042565 (perovskatone A)

3D SDF for NP0042565 (perovskatone A)

3D-SDF for NP0042565 (perovskatone A)

PDB for NP0042565 (perovskatone A)

3D PDB for NP0042565 (perovskatone A)

SMILES for NP0042565 (perovskatone A)

INCHI for NP0042565 (perovskatone A)

Structure for NP0042565 (perovskatone A)

3D Structure for NP0042565 (perovskatone A)