NP-MRD: Showing NP-Card for piscidinone B (NP0041816)

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Record Information

Version

2.0

Created at

2021-06-20 23:38:11 UTC

Updated at

2021-06-30 00:16:33 UTC

NP-MRD ID

NP0041816

Secondary Accession Numbers

None

Natural Product Identification

Common Name

piscidinone B

Provided By

JEOL Database JEOL Logo

Description

piscidinone B is found in Walsura trifoliata. piscidinone B was first documented in 2012 (Rao, M. S. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101383D          

 91 95  0  0  0  0            999 V2000
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    4.5912   -1.7378    2.7533 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7262   -1.0928    1.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1383   -1.5800    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8127   -2.4807    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.3313    1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3738   -2.1583   -7.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9051   -3.7274   -8.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 28  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101383D          

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M  END
> <DATABASE_ID>
NP0041816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)C(=C([H])O[C@@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])[C@]2(C(=O)C([H])([H])[C@@]2([H])C(C(=O)C([H])=C([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3/t18-,20+,21-,23+,27-,28-,29-,33+,34+,35-/m1/s1

> <INCHI_KEY>
ZTVFOVBUWCLUSO-JXTZGAKPSA-N

> <FORMULA>
C35H48O8

> <MOLECULAR_WEIGHT>
596.761

> <EXACT_MASS>
596.334918506

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.98252935590467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,7R,10R,14R,15S,17R)-14-[(2R,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-oxo-3,4-dihydro-2H-pyran-5-yl]-2,6,6,10,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-17-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.791222586666665

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.330424351975296

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.269625397889591

> <JCHEM_PKA_STRONGEST_BASIC>
-3.145000089897888

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
162.79200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,7R,10R,14R,15S,17R)-14-[(5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4-oxo-5,6-dihydropyran-3-yl]-2,6,6,10,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-17-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    4.3361   -1.1399    4.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912   -1.7378    2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -1.0928    1.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1383   -1.5800    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -1.4110    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -2.4807    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.3313    1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.4932    1.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3685   -1.1727    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.1805   -0.8732 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5304    0.6201   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.7357   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    0.9687   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.2337   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -0.8715   -2.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5270   -1.5575   -3.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -1.0496   -4.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -1.6780   -5.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -3.1127   -5.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6725   -3.7036   -6.1765 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2794   -3.2422   -7.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -3.3153   -5.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -5.1361   -6.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -3.5235   -3.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1084   -4.9411   -3.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -2.9445   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -3.5810   -1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1215    1.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0966    0.2561    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    2.6118    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    3.3317    0.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    3.1782    2.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    2.9725    3.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6427    3.7913    4.5848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5774    3.4550    5.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    5.3068    4.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    3.5479    5.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    4.3346    5.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    2.2814    4.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    1.3454    3.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    1.4427    3.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4146    0.5969    4.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    0.9251    1.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3103   -1.3237    4.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -1.5888    4.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -0.0590    4.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509   -1.5964    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -2.8197    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -0.0046    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -1.3311    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203   -2.6656    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -1.1162   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -1.1595    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -1.7976    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -1.8571   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    1.2691   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    1.2726   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -0.0526   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    1.5666   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    0.9193   -3.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -0.2037   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -1.6457   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -0.0333   -4.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -3.4966   -5.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -2.1583   -7.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -3.5283   -7.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -3.7274   -8.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -3.7495   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633   -2.2295   -5.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -3.7110   -6.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -5.4389   -5.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -3.0880   -3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -5.1377   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    0.2274    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.7795    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.6416    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    2.7392    3.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    4.2448    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    3.4153    2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    3.4943    5.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440    4.1702    6.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    2.4731    6.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119    5.5935    4.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    5.6055    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    5.9110    5.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.1329    5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.4102    3.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    0.9926    4.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.4417    3.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.5417    5.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.6221    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 91  1  6
 30 28  1  0
 28 29  1  1
 33 34  1  0
 33 79  1  6
 43 28  1  0
 34 35  1  1
 34 37  1  0
 34 36  1  0
 30 31  2  0
 41 42  1  1
  8  7  1  0
 16 26  1  0
 39 37  1  0
  9 10  1  0
 41 33  1  0
 10 12  1  0
 41 43  1  0
 43  8  1  0
 16 17  2  0
 26 24  1  0
 24 19  1  0
 19 18  1  0
 18 17  1  0
 28 12  1  0
 24 25  1  0
 12 13  2  0
 19 20  1  0
 13 14  1  0
 15 62  1  1
 15 10  1  0
 20 21  1  0
 15 14  1  0
 20 22  1  0
  9  8  1  0
 20 23  1  6
 33 32  1  0
 26 27  2  0
 41 40  1  0
  7  5  1  0
 10 11  1  6
  5  6  2  0
 15 16  1  0
  5  3  1  0
 32 30  1  0
  3  2  1  0
 37 38  2  0
  2  1  1  0
 40 39  2  0
  3  4  1  0
 32 77  1  0
 32 78  1  0
  8 53  1  1
 40 87  1  0
 39 86  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
  9 54  1  0
  9 55  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 24 72  1  1
 19 64  1  6
 17 63  1  0
 25 73  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
  3 49  1  6
  2 47  1  0
  2 48  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 50  1  0
  4 51  1  0
  4 52  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       4.336  -1.140   4.131  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.591  -1.738   2.753  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.726  -1.093   1.662  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.138  -1.580   0.275  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.256  -1.411   1.858  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.813  -2.481   2.249  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.498  -0.331   1.510  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.055  -0.493   1.565  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.369  -1.173   0.247  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.707  -0.181  -0.873  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.530   0.620  -1.335  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.818   0.736  -0.389  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.695   0.969  -1.383  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.348   0.234  -2.637  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.417  -0.872  -2.093  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.527  -1.558  -3.107  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.098  -1.050  -4.273  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.660  -1.678  -5.227  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.692  -3.113  -5.120  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.673  -3.704  -6.176  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.279  -3.242  -7.586  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.131  -3.315  -5.914  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.596  -5.136  -6.187  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.024  -3.523  -3.684  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.108  -4.941  -3.547  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.073  -2.945  -2.804  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.525  -3.581  -1.853  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.952   1.121   1.088  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.097   0.256   1.659  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.352   2.612   1.263  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.749   3.332   0.346  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.301   3.178   2.671  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.907   2.973   3.276  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.643   3.791   4.585  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.577   3.455   5.755  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.777   5.307   4.298  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.801   3.548   5.046  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.417   4.335   5.764  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.471   2.281   4.675  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.873   1.345   3.927  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.522   1.443   3.327  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.415   0.597   4.264  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.567   0.925   1.810  0.00  0.00           C+0
HETATM   44  H   UNK     0       3.310  -1.324   4.464  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.011  -1.589   4.866  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.509  -0.059   4.128  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.651  -1.596   2.508  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.416  -2.820   2.796  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.860  -0.005   1.712  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.184  -1.331   0.069  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.020  -2.666   0.183  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.521  -1.116  -0.501  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.197  -1.159   2.396  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.247  -1.798   0.455  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.416  -1.857  -0.096  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.299   1.269  -2.188  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.938   1.273  -0.561  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.340  -0.053  -1.640  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.594   1.567  -1.294  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.877   0.919  -3.347  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.237  -0.204  -3.102  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.097  -1.646  -1.700  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.294  -0.033  -4.597  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.310  -3.497  -5.369  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.374  -2.158  -7.706  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.246  -3.528  -7.813  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.905  -3.727  -8.344  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.498  -3.749  -4.978  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.263  -2.229  -5.873  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.785  -3.711  -6.701  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.589  -5.439  -5.253  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.969  -3.088  -3.338  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.817  -5.138  -2.630  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.958   0.227   0.979  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.788  -0.780   1.829  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.502   0.642   2.595  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.102   2.739   3.268  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.529   4.245   2.581  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.211   3.415   2.542  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.630   3.494   5.460  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.444   4.170   6.577  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.372   2.473   6.186  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.812   5.593   4.085  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.155   5.606   3.447  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.457   5.911   5.155  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.461   2.133   5.094  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.413   0.410   3.811  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.427   0.993   4.362  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.498  -0.442   3.932  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.016   0.542   5.284  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.121   1.622   1.306  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1   47   48                                             
CONECT    3    5    2    4   49                                             
CONECT    4    3   50   51   52                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7   43    9   53                                             
CONECT    9   10    8   54   55                                             
CONECT   10    9   12   15   11                                             
CONECT   11   10   56   57   58                                             
CONECT   12   10   28   13                                                  
CONECT   13   12   14   59                                                  
CONECT   14   13   15   60   61                                             
CONECT   15   62   10   14   16                                             
CONECT   16   26   17   15                                                  
CONECT   17   16   18   63                                                  
CONECT   18   19   17                                                       
CONECT   19   24   18   20   64                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   65   66   67                                             
CONECT   22   20   68   69   70                                             
CONECT   23   20   71                                                       
CONECT   24   26   19   25   72                                             
CONECT   25   24   73                                                       
CONECT   26   16   24   27                                                  
CONECT   27   26                                                            
CONECT   28   30   29   43   12                                             
CONECT   29   28   74   75   76                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   33   30   77   78                                             
CONECT   33   34   79   41   32                                             
CONECT   34   33   35   37   36                                             
CONECT   35   34   80   81   82                                             
CONECT   36   34   83   84   85                                             
CONECT   37   34   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40   86                                                  
CONECT   40   41   39   87                                                  
CONECT   41   42   33   43   40                                             
CONECT   42   41   88   89   90                                             
CONECT   43   91   28   41    8                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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  4 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈O₈

Average Mass

596.7610 Da

Monoisotopic Mass

596.33492 Da

IUPAC Name

(1R,2S,7R,10R,14R,15S,17R)-14-[(2R,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-oxo-3,4-dihydro-2H-pyran-5-yl]-2,6,6,10,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-17-yl (2R)-2-methylbutanoate

Traditional Name

(1R,2S,7R,10R,14R,15S,17R)-14-[(5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4-oxo-5,6-dihydropyran-3-yl]-2,6,6,10,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-17-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=O)C(=C([H])O[C@@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])[C@]2(C(=O)C([H])([H])[C@@]2([H])C(C(=O)C([H])=C([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3/t18-,20+,21-,23+,27-,28-,29-,33+,34+,35-/m1/s1

InChI Key

ZTVFOVBUWCLUSO-JXTZGAKPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Walsura trifoliolata	JEOL database	Rao, M. S. A., et al, Tetrahedron Lett. 53, 6241 (2012)

Chemical Taxonomy

Classification

Not classified

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	4.37	ALOGPS
logP	4.79	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.79 m³·mol⁻¹	ChemAxon
Polarizability	65.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Rao, M. S. A., et al. (2012). Rao, M. S. A., et al, Tetrahedron Lett. 53, 6241 (2012). Tetrahedron Lett.

Showing NP-Card for piscidinone B (NP0041816)

MOL for NP0041816 (piscidinone B)

3D MOL for NP0041816 (piscidinone B)

3D SDF for NP0041816 (piscidinone B)

3D-SDF for NP0041816 (piscidinone B)

PDB for NP0041816 (piscidinone B)

3D PDB for NP0041816 (piscidinone B)

SMILES for NP0041816 (piscidinone B)

INCHI for NP0041816 (piscidinone B)

Structure for NP0041816 (piscidinone B)

3D Structure for NP0041816 (piscidinone B)