NP-MRD: Showing NP-Card for tasumatrol V (NP0033615)

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Record Information

Version

2.0

Created at

2021-06-20 17:35:12 UTC

Updated at

2021-06-30 00:03:30 UTC

NP-MRD ID

NP0033615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tasumatrol V

Provided By

JEOL Database JEOL Logo

Description

tasumatrol V is found in Taxus sumatrana. tasumatrol V was first documented in 2008 (Shen, Y. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119353D          

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M  END

     RDKit          3D

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   -2.4095    3.1326   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    4.1873   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    1.1353   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -2.0820   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -3.3391   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 26  1  0
 16 15  1  0
 34 35  1  0
 43 37  1  0
  5  4  1  0
 43 15  1  0
 16 17  1  0
 18 20  1  0
 37 38  1  6
 21 22  2  0
 26 27  1  6
 43 42  1  6
 22 23  1  0
 27 28  1  0
 25 20  2  0
 27 29  1  0
 17 18  1  0
 23 24  2  0
  7  8  1  0
 43  5  1  0
 10  9  1  0
  9  8  1  0
 15 10  1  0
  4  2  1  0
 10  7  1  0
  2  1  1  0
  7  6  1  0
  2  3  2  0
  6  5  1  0
 27 30  1  6
 26 36  1  0
 32 33  1  0
 24 25  1  0
 37 39  1  0
 18 19  2  0
 39 41  1  0
 42 41  1  0
 20 21  1  0
 39 40  2  0
 36 37  1  0
 10 11  1  6
 26 16  1  0
 11 12  1  0
 36 34  2  0
 12 13  1  0
 34 32  1  0
 12 14  2  0
 25 62  1  0
 21 58  1  0
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 24 61  1  0
 16 57  1  1
 15 56  1  6
  7 50  1  1
  6 48  1  0
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  5 47  1  1
 32 72  1  6
 31 70  1  0
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 28 63  1  0
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  9 51  1  0
  9 52  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 30 69  1  0
 33 73  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
M  END


  Mrv1652306202119353D          

 79 84  0  0  0  0            999 V2000
   -6.3708    0.3264   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    0.1345    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    0.7667    1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -0.8488   -0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -1.0981    0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2783   -2.2918    1.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9430   -2.4747    1.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6743   -3.6104    2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -3.4956    2.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9087   -3.0317    0.7795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3434   -4.2069    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -4.9935   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -6.1758   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -4.7572   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -1.9042   -0.2382 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3629   -0.8098    0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3244   -0.0790    1.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.0877    2.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -0.3920    2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.9484    3.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.1177    4.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.9151    5.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    2.5471    5.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    2.3870    3.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    1.5939    3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    0.2305   -0.7867 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7791   -0.3727   -1.8937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0560   -0.9830   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    0.6455   -2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -1.4516   -2.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    1.4911   -0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7713    2.7159   -0.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5060    3.6415    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    2.1786   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    3.1650   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    0.8278   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -0.1020   -1.8077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8343    0.6614   -2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -0.7377   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -0.1434   -4.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -2.0550   -3.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -2.2809   -1.9940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9425   -1.3379   -0.9004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9585    1.1349   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230    0.6019   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9650   -0.5905   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.2203    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -2.0491    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -3.1808    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -1.5750    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -2.7743    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -4.4714    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -6.8327   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -6.7381   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386   -5.8417   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.4032   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -1.3031    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    0.6281    5.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    2.0413    6.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    3.1646    5.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    2.8754    3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.4936    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.8545   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -0.2686   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158   -1.3598   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    1.4626   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    1.0715   -3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    0.1586   -3.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -1.7173   -3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    1.5596   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    1.5089    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    3.2115   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    3.2737    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    2.9865   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    3.1326   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    4.1873   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    1.1353   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -2.0820   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -3.3391   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 31 26  1  0  0  0  0
 16 15  1  0  0  0  0
 34 35  1  0  0  0  0
 43 37  1  0  0  0  0
  5  4  1  0  0  0  0
 43 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 37 38  1  6  0  0  0
 21 22  2  0  0  0  0
 26 27  1  6  0  0  0
 43 42  1  6  0  0  0
 22 23  1  0  0  0  0
 27 28  1  0  0  0  0
 25 20  2  0  0  0  0
 27 29  1  0  0  0  0
 17 18  1  0  0  0  0
 23 24  2  0  0  0  0
  7  8  1  0  0  0  0
 43  5  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 15 10  1  0  0  0  0
  4  2  1  0  0  0  0
 10  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  1  0  0  0  0
  2  3  2  0  0  0  0
  6  5  1  0  0  0  0
 27 30  1  6  0  0  0
 26 36  1  0  0  0  0
 32 33  1  0  0  0  0
 24 25  1  0  0  0  0
 37 39  1  0  0  0  0
 18 19  2  0  0  0  0
 39 41  1  0  0  0  0
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 20 21  1  0  0  0  0
 39 40  2  0  0  0  0
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 26 16  1  0  0  0  0
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 36 34  2  0  0  0  0
 12 13  1  0  0  0  0
 34 32  1  0  0  0  0
 12 14  2  0  0  0  0
 25 62  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 16 57  1  1  0  0  0
 15 56  1  6  0  0  0
  7 50  1  1  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  5 47  1  1  0  0  0
 32 72  1  6  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 38 77  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 28 63  1  0  0  0  0
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 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 30 69  1  0  0  0  0
 33 73  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C2[C@@]3(O[H])C(=O)OC([H])([H])[C@]33[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]4([H])OC([H])([H])[C@]4(OC(=O)C([H])([H])[H])[C@]3([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]2(C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O12/c1-15-19(34)12-28(27(4,5)37)22(15)31(38)26(36)40-13-29(31)20(41-16(2)32)11-21-30(14-39-21,43-17(3)33)23(29)24(28)42-25(35)18-9-7-6-8-10-18/h6-10,19-21,23-24,34,37-38H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,28-,29+,30+,31+/m0/s1

> <INCHI_KEY>
UHYTXVUDJYACPP-IFMKDXNQSA-N

> <FORMULA>
C31H36O12

> <MOLECULAR_WEIGHT>
600.617

> <EXACT_MASS>
600.220676599

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.99550974050392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,8S,10S,11S,12S,13R,16R,18S)-13,18-bis(acetyloxy)-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0^{1,5}.0^{6,10}.0^{13,16}]octadec-6-en-11-yl benzoate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
-0.2434919906666665

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.307670005679714

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.312483691954586

> <JCHEM_PKA_STRONGEST_BASIC>
-2.952973492672978

> <JCHEM_POLAR_SURFACE_AREA>
175.11999999999998

> <JCHEM_REFRACTIVITY>
144.83620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,8S,10S,11S,12S,13R,16R,18S)-13,18-bis(acetyloxy)-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0^{1,5}.0^{6,10}.0^{13,16}]octadec-6-en-11-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
   -6.3708    0.3264   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    0.1345    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    0.7667    1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -0.8488   -0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -1.0981    0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2783   -2.2918    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -2.4747    1.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6743   -3.6104    2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -3.4956    2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -3.0317    0.7795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3434   -4.2069    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -4.9935   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -6.1758   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -4.7572   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -1.9042   -0.2382 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3629   -0.8098    0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3244   -0.0790    1.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4048   -0.3920    2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.9484    3.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.1177    4.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.9151    5.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    2.5471    5.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    2.3870    3.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    1.5939    3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3184   -2.7743    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7726    0.1586   -3.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -1.7173   -3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4441    1.5089    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    3.2115   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    3.2737    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    2.9865   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    3.1326   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    4.1873   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    1.1353   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -2.0820   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 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      -6.371   0.326  -0.661  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.114   0.135   0.130  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.827   0.767   1.137  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.358  -0.849  -0.435  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.076  -1.098   0.174  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.278  -2.292   1.145  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.943  -2.475   1.797  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.674  -3.610   2.668  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.265  -3.496   2.154  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.909  -3.032   0.780  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.343  -4.207   0.013  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.334  -4.994  -0.463  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.897  -6.176  -1.188  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.858  -4.757  -0.331  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.594  -1.904  -0.238  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.363  -0.810   0.320  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.324  -0.079   1.373  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.321   0.088   2.561  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.405  -0.392   2.847  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.473   0.948   3.479  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.008   1.118   4.790  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.717   1.915   5.691  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.892   2.547   5.287  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.359   2.387   3.983  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.651   1.594   3.078  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.797   0.231  -0.787  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.779  -0.373  -1.894  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.056  -0.983  -1.286  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.187   0.646  -2.978  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.138  -1.452  -2.574  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.474   1.491  -0.153  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.771   2.716  -0.719  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.506   3.642   0.320  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.498   2.179  -1.295  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.522   3.165  -1.757  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.517   0.828  -1.349  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.634  -0.102  -1.808  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.834   0.661  -2.008  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.368  -0.738  -3.188  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.001  -0.143  -4.193  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.721  -2.055  -3.171  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.489  -2.281  -1.994  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.942  -1.338  -0.900  0.00  0.00           C+0
HETATM   44  H   UNK     0      -6.958   1.135  -0.217  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.123   0.602  -1.690  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.965  -0.591  -0.641  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.769  -0.220   0.751  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.049  -2.049   1.885  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.631  -3.181   0.611  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.709  -1.575   2.370  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.318  -2.774   2.731  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.225  -4.471   2.175  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.080  -6.833  -1.499  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.558  -6.738  -0.523  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.439  -5.842  -2.076  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.040  -2.403  -1.032  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.248  -1.303   0.732  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.907   0.628   5.117  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.353   2.041   6.707  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.447   3.165   5.990  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.280   2.875   3.669  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.041   1.494   2.069  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.827  -1.855  -0.664  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.630  -0.269  -0.690  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.716  -1.360  -2.077  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.796   1.463  -2.581  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.313   1.071  -3.479  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.773   0.159  -3.767  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.687  -1.717  -3.335  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.544   1.560  -0.373  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.444   1.509   0.937  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.373   3.212  -1.488  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.207   3.274   0.869  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.802   2.986  -2.799  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.410   3.133  -1.119  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.130   4.187  -1.720  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.719   1.135  -2.854  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.533  -2.082  -2.261  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.439  -3.339  -1.750  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   43    6   47                                             
CONECT    6    7    5   48   49                                             
CONECT    7    8   10    6   50                                             
CONECT    8    7    9                                                       
CONECT    9   10    8   51   52                                             
CONECT   10    9   15    7   11                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   53   54   55                                             
CONECT   14   12                                                            
CONECT   15   16   43   10   56                                             
CONECT   16   15   17   26   57                                             
CONECT   17   16   18                                                       
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   18   25   21                                                  
CONECT   21   22   20   58                                                  
CONECT   22   21   23   59                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23   25   61                                                  
CONECT   25   20   24   62                                                  
CONECT   26   31   27   36   16                                             
CONECT   27   26   28   29   30                                             
CONECT   28   27   63   64   65                                             
CONECT   29   27   66   67   68                                             
CONECT   30   27   69                                                       
CONECT   31   32   26   70   71                                             
CONECT   32   31   33   34   72                                             
CONECT   33   32   73                                                       
CONECT   34   35   36   32                                                  
CONECT   35   34   74   75   76                                             
CONECT   36   26   37   34                                                  
CONECT   37   43   38   39   36                                             
CONECT   38   37   77                                                       
CONECT   39   37   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   43   41   78   79                                             
CONECT   43   37   15   42    5                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   38                                                            
CONECT   78   42                                                            
CONECT   79   42                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
   -6.3708    0.3264   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    0.1345    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    0.7667    1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -0.8488   -0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -1.0981    0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2783   -2.2918    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -2.4747    1.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6743   -3.6104    2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -3.4956    2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -3.0317    0.7795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3434   -4.2069    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -4.9935   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -6.1758   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₁₂

Average Mass

600.6170 Da

Monoisotopic Mass

600.22068 Da

IUPAC Name

(1R,5S,8S,10S,11S,12S,13R,16R,18S)-13,18-bis(acetyloxy)-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0^{1,5}.0^{6,10}.0^{13,16}]octadec-6-en-11-yl benzoate

Traditional Name

(1R,5S,8S,10S,11S,12S,13R,16R,18S)-13,18-bis(acetyloxy)-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0^{1,5}.0^{6,10}.0^{13,16}]octadec-6-en-11-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C2[C@@]3(O[H])C(=O)OC([H])([H])[C@]33[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]4([H])OC([H])([H])[C@]4(OC(=O)C([H])([H])[H])[C@]3([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]2(C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H36O12/c1-15-19(34)12-28(27(4,5)37)22(15)31(38)26(36)40-13-29(31)20(41-16(2)32)11-21-30(14-39-21,43-17(3)33)23(29)24(28)42-25(35)18-9-7-6-8-10-18/h6-10,19-21,23-24,34,37-38H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,28-,29+,30+,31+/m0/s1

InChI Key

UHYTXVUDJYACPP-IFMKDXNQSA-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
Taxus sumatrana	JEOL database	Shen, Y. -C., et al, J. Nat. Prod. 71, 576 (2008)

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	1.02	ALOGPS
logP	-0.24	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.84 m³·mol⁻¹	ChemAxon
Polarizability	59 Å³	ChemAxon
Number of Rings	6	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

Shen, Y. -C., et al. (2008). Shen, Y. -C., et al, J. Nat. Prod. 71, 576 (2008) . J. Nat. Prod..

Showing NP-Card for tasumatrol V (NP0033615)

MOL for NP0033615 (tasumatrol V)

3D MOL for NP0033615 (tasumatrol V)

3D SDF for NP0033615 (tasumatrol V)

3D-SDF for NP0033615 (tasumatrol V)

PDB for NP0033615 (tasumatrol V)

3D PDB for NP0033615 (tasumatrol V)

SMILES for NP0033615 (tasumatrol V)

INCHI for NP0033615 (tasumatrol V)

Structure for NP0033615 (tasumatrol V)

3D Structure for NP0033615 (tasumatrol V)