NP-MRD: Showing NP-Card for xyloccensin Y (NP0032311)

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Record Information

Version

2.0

Created at

2021-06-19 23:08:39 UTC

Updated at

2021-06-30 00:01:24 UTC

NP-MRD ID

NP0032311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xyloccensin Y

Provided By

JEOL Database JEOL Logo

Description

xyloccensin Y is found in Xylocarpus granatum. xyloccensin Y was first documented in 2006 (Zhou, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101083D          

 90 95  0  0  0  0            999 V2000
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   -3.9510    2.0448    2.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    0.7613    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820    0.0899    4.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    0.2888    1.9885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4816   -1.1397    2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916   -1.8183    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -3.2915    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -1.3054    1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.9695    2.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0314    0.1766    2.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4668   -0.6045    4.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.4285    3.3425 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9796    1.7195    1.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5093    3.0166    1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.7263    1.4200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2491   -0.5036    2.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7503   -1.9170   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5114   -3.3531    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429   -1.6996    4.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  6  0  0  0
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M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202101083D          

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M  END
> <DATABASE_ID>
NP0032311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])[C@]3(C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]3(O[H])[C@@]([H])([C@@]4([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])([H])C(=O)O[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O15/c1-14(34)45-22(27(39)43-7)23-28(4)13-31(40)21(25(28)46-15(2)35)26(47-16(3)36)33(42)18-10-20(38)48-24(17-8-9-44-12-17)29(18,5)19(37)11-32(33,41)30(23,31)6/h8-9,12,18-19,21-26,37,40-42H,10-11,13H2,1-7H3/t18-,19+,21+,22-,23+,24+,25-,26-,28+,29+,30-,31-,32+,33-/m1/s1

> <INCHI_KEY>
VBGZOHGNHYQYIF-ZCAGICKXSA-N

> <FORMULA>
C33H42O15

> <MOLECULAR_WEIGHT>
678.684

> <EXACT_MASS>
678.252370652

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.6229351350219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13S,14R,15S,17R,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-1.5910858329999982

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.592552632710529

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.408497156956095

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8887600329207697

> <JCHEM_POLAR_SURFACE_AREA>
225.55999999999995

> <JCHEM_REFRACTIVITY>
155.18

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(methyl (acetyloxy)[(1R,2S,4S,5S,6R,10R,11R,12R,13S,14R,15S,17R,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
   -4.8716    2.5509    3.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    2.0448    2.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    0.7613    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820    0.0899    4.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    0.2888    1.9885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4816   -1.1397    2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916   -1.8183    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -3.2915    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -1.3054    1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.9695    2.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0314    0.1766    2.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4668   -0.6045    4.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.4285    3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    1.7195    1.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5093    3.0166    1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.7263    1.4200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2491   -0.5036    2.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1764   -1.0658    3.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -2.0994    2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.5316    3.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -2.6092    1.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.1053   -0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4434   -0.0769   -0.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -0.6956   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -1.9170   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -0.2924    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    2.1476   -0.8872 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7833    1.4502   -2.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    3.5114   -1.3884 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6860    4.2615   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    5.1974   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    5.3430   -1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    5.8480   -2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    5.9904   -2.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8158    6.9803   -2.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    7.6486   -2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    8.4549   -4.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    8.3433   -4.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    7.4549   -4.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.5720   -1.9585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2931    4.1366   -3.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    4.7367   -1.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7993    4.6146   -1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    3.8124    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    2.3625   -0.1732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3763    2.0724   -1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    1.3128    0.9434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5513   -0.0608    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500    3.5660    3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    1.9372    3.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    2.5944    4.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.5975    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -3.6179    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.8236    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -3.5232    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    1.9279    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -0.0579    4.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.5783    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.7879    4.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    1.2839    3.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    2.2080    3.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    3.1339    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    0.8776    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -1.3110    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -3.3531    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429   -1.6996    4.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -2.8825    4.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    1.6619   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -2.5460   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -1.6226   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -2.4949   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    0.8434   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    3.2201   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    4.8494    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    3.5990    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    6.4813   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    7.5439   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    9.1314   -4.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    7.2630   -4.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    4.8433   -3.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    3.1734   -3.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    4.0548   -4.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    5.7534   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    3.6582   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    3.8507    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    4.2413    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    1.6407   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -0.9700    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -0.0354   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -0.2886   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  6
 27 29  1  0
 34 35  1  0
 35 39  2  0
 40 42  1  0
 40 29  1  0
 27 22  1  0
 45 47  1  0
 39 38  1  0
 38 37  1  0
 37 36  2  0
 36 35  1  0
 47 14  1  0
 31 32  2  0
 14 16  1  0
 29 73  1  6
 16 22  1  0
 23 24  1  0
 40 34  1  0
 24 25  1  0
 47 10  1  0
 11 12  1  1
 29 30  1  0
 17 18  1  0
 10 11  1  0
  5  3  1  0
 30 31  1  0
  5  6  1  0
 11 17  1  0
  3  2  1  0
 16 17  1  0
  3  4  2  0
 31 33  1  0
 24 26  2  0
 10  5  1  0
 18 19  1  0
 33 34  1  0
 19 20  1  0
 47 48  1  6
 19 21  2  0
 27 45  1  0
 14 15  1  1
 22 23  1  0
 11 13  1  0
 14 13  1  0
 42 43  1  0
 45 46  1  6
  2  1  1  0
 44 45  1  0
  6  7  1  0
 27 28  1  6
  7  8  1  0
 44 42  1  0
  7  9  2  0
 44 85  1  0
 44 86  1  0
 42 83  1  1
 30 74  1  0
 30 75  1  0
 34 76  1  1
 16 63  1  1
 22 68  1  1
 10 56  1  1
 17 64  1  6
  5 52  1  6
 48 88  1  0
 48 89  1  0
 48 90  1  0
 46 87  1  0
 28 72  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 39 79  1  0
 37 78  1  0
 36 77  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 15 62  1  0
 13 60  1  0
 13 61  1  0
 43 84  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.872   2.551   3.838  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.951   2.045   2.870  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.550   0.761   3.105  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.882   0.090   4.074  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.601   0.289   1.988  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.482  -1.140   2.034  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.592  -1.818   1.631  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.378  -3.292   1.791  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.609  -1.305   1.188  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.216   0.970   2.157  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.031   0.177   2.989  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.467  -0.605   4.212  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.718   1.429   3.342  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.980   1.720   1.865  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.509   3.017   1.784  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.975   0.726   1.420  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.249  -0.504   2.118  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.176  -1.066   3.085  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.948  -2.099   2.645  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.890  -2.532   3.725  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.883  -2.609   1.535  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.196   1.105  -0.101  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.443  -0.077  -0.903  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.645  -0.696  -0.697  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.750  -1.917  -1.557  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.519  -0.292   0.056  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.110   2.148  -0.887  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.783   1.450  -2.142  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.731   3.511  -1.388  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.686   4.261  -0.446  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.514   5.197  -1.291  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.719   5.343  -1.141  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.813   5.848  -2.250  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.395   5.990  -2.017  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.816   6.980  -2.994  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.443   7.649  -2.925  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.525   8.455  -4.035  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.600   8.343  -4.783  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.406   7.455  -4.151  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.681   4.572  -1.958  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.293   4.137  -3.399  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.584   4.737  -1.032  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.799   4.615  -1.772  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.647   3.812   0.196  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.330   2.362  -0.173  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.376   2.072  -1.142  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.349   1.313   0.943  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.551  -0.061   0.096  0.00  0.00           C+0
HETATM   49  H   UNK     0      -5.150   3.566   3.542  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.777   1.937   3.865  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.402   2.594   4.825  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.051   0.598   1.036  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.556  -3.618   1.150  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.287  -3.824   1.495  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.166  -3.523   2.837  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.446   1.928   2.646  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.224  -0.058   4.782  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.878  -1.578   3.934  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.371  -0.788   4.893  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.633   1.284   3.930  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.143   2.208   3.856  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.168   3.134   2.498  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.947   0.878   1.911  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.952  -1.311   1.456  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.511  -3.353   3.357  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.543  -1.700   4.002  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.325  -2.882   4.592  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.136   1.662  -0.129  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.866  -2.546  -1.422  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.854  -1.623  -2.604  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.629  -2.495  -1.258  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.527   0.843  -2.332  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.359   3.220  -2.247  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.175   4.849   0.321  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.395   3.599   0.053  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.316   6.481  -1.035  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.210   7.544  -2.170  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.276   9.131  -4.417  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.355   7.263  -4.634  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.390   4.843  -3.881  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.220   3.173  -3.420  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.180   4.055  -4.038  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.623   5.753  -0.628  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.023   3.658  -1.784  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.667   3.851   0.605  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.009   4.241   0.964  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.908   1.641  -1.895  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.672  -0.970   0.681  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.495  -0.035  -0.464  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.211  -0.289  -0.638  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10   52                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   53   54   55                                             
CONECT    9    7                                                            
CONECT   10   47   11    5   56                                             
CONECT   11   12   10   17   13                                             
CONECT   12   11   57   58   59                                             
CONECT   13   11   14   60   61                                             
CONECT   14   47   16   15   13                                             
CONECT   15   14   62                                                       
CONECT   16   14   22   17   63                                             
CONECT   17   18   11   16   64                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   65   66   67                                             
CONECT   21   19                                                            
CONECT   22   27   16   23   68                                             
CONECT   23   24   22                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   69   70   71                                             
CONECT   26   24                                                            
CONECT   27   29   22   45   28                                             
CONECT   28   27   72                                                       
CONECT   29   27   40   73   30                                             
CONECT   30   29   31   74   75                                             
CONECT   31   32   30   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   35   40   33   76                                             
CONECT   35   34   39   36                                                  
CONECT   36   37   35   77                                                  
CONECT   37   38   36   78                                                  
CONECT   38   39   37                                                       
CONECT   39   35   38   79                                                  
CONECT   40   41   42   29   34                                             
CONECT   41   40   80   81   82                                             
CONECT   42   40   43   44   83                                             
CONECT   43   42   84                                                       
CONECT   44   45   42   85   86                                             
CONECT   45   47   27   46   44                                             
CONECT   46   45   87                                                       
CONECT   47   45   14   10   48                                             
CONECT   48   47   88   89   90                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   34                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
CONECT   87   46                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
CONECT   90   48                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

RDKit          3D

90 95  0  0  0  0  0  0  0  0999 V2000
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  8 54  1  0
  8 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₁₅

Average Mass

678.6840 Da

Monoisotopic Mass

678.25237 Da

IUPAC Name

methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13S,14R,15S,17R,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate

Traditional Name

(R)-(methyl (acetyloxy)[(1R,2S,4S,5S,6R,10R,11R,12R,13S,14R,15S,17R,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate)

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])[C@]3(C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]3(O[H])[C@@]([H])([C@@]4([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])([H])C(=O)O[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C33H42O15/c1-14(34)45-22(27(39)43-7)23-28(4)13-31(40)21(25(28)46-15(2)35)26(47-16(3)36)33(42)18-10-20(38)48-24(17-8-9-44-12-17)29(18,5)19(37)11-32(33,41)30(23,31)6/h8-9,12,18-19,21-26,37,40-42H,10-11,13H2,1-7H3/t18-,19+,21+,22-,23+,24+,25-,26-,28+,29+,30-,31-,32+,33-/m1/s1

InChI Key

VBGZOHGNHYQYIF-ZCAGICKXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Xylocarpus granatum	JEOL database	Zhou, Y., et al, J. Nat. Prod. 69, 1083 (2006)

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	1.03	ALOGPS
logP	-1.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	225.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.18 m³·mol⁻¹	ChemAxon
Polarizability	67.62 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhou, Y., et al. (2006). Zhou, Y., et al, J. Nat. Prod. 69, 1083 (2006) . J. Nat. Prod..

Showing NP-Card for xyloccensin Y (NP0032311)

MOL for NP0032311 (xyloccensin Y)

3D MOL for NP0032311 (xyloccensin Y)

3D SDF for NP0032311 (xyloccensin Y)

3D-SDF for NP0032311 (xyloccensin Y)

PDB for NP0032311 (xyloccensin Y)

3D PDB for NP0032311 (xyloccensin Y)

SMILES for NP0032311 (xyloccensin Y)

INCHI for NP0032311 (xyloccensin Y)

Structure for NP0032311 (xyloccensin Y)

3D Structure for NP0032311 (xyloccensin Y)