NP-MRD: Showing NP-Card for Salpichrolide K (NP0025764)

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Record Information

Version

1.0

Created at

2021-06-19 17:48:02 UTC

Updated at

2021-06-29 23:50:54 UTC

NP-MRD ID

NP0025764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salpichrolide K

Provided By

JEOL Database JEOL Logo

Description

Salpichrolide K is found in Salpichroa origanifolia. It was first documented in 2001 (PMID: 11421743). Based on a literature review very few articles have been published on Salpichrolide K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119483D          

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     RDKit          3D

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M  END


  Mrv1652306192119483D          

 70 75  0  0  0  0            999 V2000
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    0.2871   -1.7564   -3.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1234   -1.6814   -2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -0.7289   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8825   -1.4319    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.4223   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -2.5219   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -3.3815    0.9748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2065   -3.5126    2.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4406   -2.1192    2.8517 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8441   -0.8869   -5.6625 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8096    0.1796   -7.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    1.6122   -5.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0364    2.0657   -6.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    2.5924   -5.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2203    2.1912   -7.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    3.0483   -6.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    3.4553   -5.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9634    1.3892   -3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(OC([H])([H])[C@](O[H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C1([H])[H])[C@]([H])(C1=C([H])C2=C(C([H])=C1[H])[C@]1([H])C([H])([H])[C@]3([H])O[C@@]33C([H])([H])C([H])=C([H])C(=O)[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O6/c1-16(28(32)14-24(2,30)25(3,31)15-33-28)17-7-9-19-18(12-17)8-10-21-20(19)13-23-27(34-23)11-5-6-22(29)26(21,27)4/h5-7,9,12,16,20-21,23,30-32H,8,10-11,13-15H2,1-4H3/t16-,20-,21-,23-,24+,25+,26-,27-,28+/m0/s1

> <INCHI_KEY>
PWJFVQWBQJRDTE-YHGGEORMSA-N

> <FORMULA>
C28H36O6

> <MOLECULAR_WEIGHT>
468.59

> <EXACT_MASS>
468.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.09439799206196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2R,4R,5R)-2,4,5-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12(17),13,15-tetraen-3-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.666891404

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.050408014704303

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.643281588144351

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3916186505216084

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
127.84589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2R,4R,5R)-2,4,5-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12(17),13,15-tetraen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 75  0  0  0  0  0  0  0  0999 V2000
    0.5399   -3.2076   -4.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -1.7564   -3.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1234   -1.6814   -2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -0.7289   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.6123   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.4319    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -2.4223   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -2.5219   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -3.3815    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -3.5126    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -2.1192    2.8517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3163   -1.2896    1.8525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3839    0.1881    2.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262    0.3726    3.7452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4164    0.2431    4.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -0.7396    4.7525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9723   -0.6129    6.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -1.4294    7.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -2.3615    6.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -2.7107    5.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -3.4763    5.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -2.1532    4.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3177   -3.0638    4.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.7892   -4.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6260   -1.1295   -3.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8029    0.2150   -6.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2576   -0.0779   -5.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0364    2.0657   -6.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    2.5924   -5.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7389   -4.3738    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3055   -4.1905    2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.6310    2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1962    0.6963    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3319   -1.2122    8.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -2.9093    7.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1081   -2.7008    3.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -1.1004   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.8316   -6.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.8625   -5.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    0.0063   -4.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -1.0866   -6.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.6031   -6.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    0.9493   -7.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    1.3697   -6.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.1912   -7.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    3.0483   -6.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    3.4553   -5.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    2.5086   -3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    1.3892   -3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 12 13  1  0
 11 12  1  0
 16 17  1  0
 22 20  1  0
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 11 10  1  0
 12  6  1  0
 33 34  1  0
 20 21  2  0
 16 15  1  1
 14 15  1  0
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  7  6  2  0
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  5  4  2  0
 30 33  1  0
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  7  9  1  0
  3  8  2  0
  8  7  1  0
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  2 24  1  0
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 22 23  1  6
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 28 63  1  0
 32 68  1  0
 25 58  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.540  -3.208  -4.263  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.287  -1.756  -3.821  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.123  -1.681  -2.346  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.065  -0.729  -1.944  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.444  -0.612  -0.604  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.883  -1.432   0.390  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.030  -2.422  -0.013  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.417  -2.522  -1.363  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.640  -3.381   0.975  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.207  -3.513   2.235  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.441  -2.119   2.852  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.316  -1.290   1.853  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.384   0.188   2.285  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.626   0.373   3.745  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.416   0.243   4.505  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.442  -0.740   4.753  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.972  -0.613   6.161  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.186  -1.429   7.147  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.292  -2.361   6.785  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.069  -2.711   5.348  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.856  -3.476   5.085  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.067  -2.153   4.297  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.318  -3.064   4.340  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.481  -0.789  -4.164  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.626  -1.129  -3.394  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.844  -0.887  -5.662  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.803   0.215  -6.147  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.258  -0.078  -5.734  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.810   0.180  -7.589  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.312   1.612  -5.670  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.036   2.066  -6.406  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.321   2.592  -5.964  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.045   1.547  -4.160  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.078   0.549  -3.844  0.00  0.00           O+0
HETATM   35  H   UNK     0      -0.262  -3.871  -3.920  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.489  -3.595  -3.880  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.568  -3.285  -5.355  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.587  -1.414  -4.395  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.509  -0.056  -2.675  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.191   0.137  -0.355  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.152  -3.278  -1.635  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.647  -3.031   1.231  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.739  -4.374   0.518  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.164  -3.984   1.980  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.306  -4.191   2.921  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.543  -1.631   2.930  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.337  -1.694   1.885  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.460   0.710   2.004  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.196   0.696   1.752  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.263   1.217   3.974  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.941   0.436   6.481  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.025  -0.917   6.194  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.332  -1.212   8.202  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.302  -2.909   7.506  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.755  -3.121   5.343  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.077  -4.096   4.064  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.108  -2.701   3.676  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.330  -1.100  -2.467  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.926  -0.832  -6.263  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.292  -1.863  -5.891  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.428   0.006  -4.659  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.551  -1.087  -6.049  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.955   0.603  -6.237  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.343   0.949  -7.867  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.203   1.370  -6.274  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.220   2.191  -7.478  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.713   3.048  -6.041  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.002   3.455  -5.646  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.651   2.509  -3.809  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.963   1.389  -3.583  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   24    1   38                                             
CONECT    3    4    8    2                                                  
CONECT    4    5    3   39                                                  
CONECT    5    6    4   40                                                  
CONECT    6   12    7    5                                                  
CONECT    7    6    9    8                                                  
CONECT    8    3    7   41                                                  
CONECT    9    7   10   42   43                                             
CONECT   10   11    9   44   45                                             
CONECT   11   12   10   22   46                                             
CONECT   12   13   11    6   47                                             
CONECT   13   14   12   48   49                                             
CONECT   14   13   15   16   50                                             
CONECT   15   16   14                                                       
CONECT   16   17   22   15   14                                             
CONECT   17   16   18   51   52                                             
CONECT   18   19   17   53                                                  
CONECT   19   18   20   54                                                  
CONECT   20   22   21   19                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23   11                                             
CONECT   23   22   55   56   57                                             
CONECT   24   26   34    2   25                                             
CONECT   25   24   58                                                       
CONECT   26   24   27   59   60                                             
CONECT   27   26   30   29   28                                             
CONECT   28   27   61   62   63                                             
CONECT   29   27   64                                                       
CONECT   30   27   33   31   32                                             
CONECT   31   30   65   66   67                                             
CONECT   32   30   68                                                       
CONECT   33   34   30   69   70                                             
CONECT   34   33   24                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

RDKit          3D

70 75  0  0  0  0  0  0  0  0999 V2000
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    0.6400   -3.3815    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3839    0.1881    2.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8557   -3.4763    5.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -2.1532    4.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4807   -0.7892   -4.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8029    0.2150   -6.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8096    0.1796   -7.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    1.6122   -5.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0364    2.0657   -6.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    2.5924   -5.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.5468   -4.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.5485   -3.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -3.8711   -3.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5869   -1.4139   -4.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4277    0.0063   -4.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -1.0866   -6.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.6031   -6.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    0.9493   -7.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7132    3.0483   -6.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    3.4553   -5.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    2.5086   -3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    1.3892   -3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 12 13  1  0
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 12  6  1  0
 33 34  1  0
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  7  6  2  0
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  5  4  2  0
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  4  3  1  0
  7  9  1  0
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  9 10  1  0
  3  2  1  0
  2 24  1  0
 19 18  2  0
  2  1  1  0
 19 20  1  0
 30 31  1  0
 22 23  1  6
 27 29  1  6
 18 17  1  0
 27 28  1  0
 22 11  1  0
 30 32  1  1
 16 14  1  0
 24 25  1  1
 26 59  1  0
 26 60  1  0
 33 69  1  0
 33 70  1  0
 19 54  1  0
 18 53  1  0
 17 51  1  0
 17 52  1  0
 14 50  1  6
 13 48  1  0
 13 49  1  0
 11 46  1  1
 12 47  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
  5 40  1  0
  4 39  1  0
  8 41  1  0
  2 38  1  6
  1 35  1  0
  1 36  1  0
  1 37  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 29 64  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 32 68  1  0
 25 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₆

Average Mass

468.5900 Da

Monoisotopic Mass

468.25119 Da

IUPAC Name

(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2R,4R,5R)-2,4,5-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12(17),13,15-tetraen-3-one

Traditional Name

(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2R,4R,5R)-2,4,5-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12(17),13,15-tetraen-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(OC([H])([H])[C@](O[H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C1([H])[H])[C@]([H])(C1=C([H])C2=C(C([H])=C1[H])[C@]1([H])C([H])([H])[C@]3([H])O[C@@]33C([H])([H])C([H])=C([H])C(=O)[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H36O6/c1-16(28(32)14-24(2,30)25(3,31)15-33-28)17-7-9-19-18(12-17)8-10-21-20(19)13-23-27(34-23)11-5-6-22(29)26(21,27)4/h5-7,9,12,16,20-21,23,30-32H,8,10-11,13-15H2,1-4H3/t16-,20-,21-,23-,24+,25+,26-,27-,28+/m0/s1

InChI Key

PWJFVQWBQJRDTE-YHGGEORMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salpichroa origanifolia	JEOL database	Tettamanzi, M. C., et al, J. Nat. Prod. 64, 783 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Tetralin
Oxepane
Cyclohexenone
Oxane
Tertiary alcohol
1,2-diol
Ketone
Hemiacetal
Organoheterocyclic compound
Oxacycle
Polyol
Dialkyl ether
Oxirane
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.88	ALOGPS
logP	3.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.85 m³·mol⁻¹	ChemAxon
Polarizability	52.09 Å³	ChemAxon
Number of Rings	6	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

9245830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11070678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tettamanzi MC, Veleiro AS, de la Fuente JR, Burton G: Withanolides from Salpichroa origanifolia. J Nat Prod. 2001 Jun;64(6):783-6. doi: 10.1021/np010010t. [PubMed:11421743 ]
Tettamanzi, M. C., et al. (2001). Tettamanzi, M. C., et al, J. Nat. Prod. 64, 783 (2001). J. Nat. Prod..

Showing NP-Card for Salpichrolide K (NP0025764)

MOL for NP0025764 (Salpichrolide K)

3D MOL for NP0025764 (Salpichrolide K)

3D SDF for NP0025764 (Salpichrolide K)

3D-SDF for NP0025764 (Salpichrolide K)

PDB for NP0025764 (Salpichrolide K)

3D PDB for NP0025764 (Salpichrolide K)

SMILES for NP0025764 (Salpichrolide K)

INCHI for NP0025764 (Salpichrolide K)

Structure for NP0025764 (Salpichrolide K)

3D Structure for NP0025764 (Salpichrolide K)