NP-MRD: Showing NP-Card for dysoxylin A (NP0032694)

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Record Information

Version

2.0

Created at

2021-06-19 23:25:50 UTC

Updated at

2021-06-30 00:02:02 UTC

NP-MRD ID

NP0032694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dysoxylin A

Provided By

JEOL Database JEOL Logo

Description

dysoxylin A is found in Dysoxylum gaudichaudianum. dysoxylin A was first documented in 2007 (Chen, J. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101253D          

 93 98  0  0  0  0            999 V2000
    2.3575    0.9660    5.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    0.6282    4.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    1.0582    3.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    2.0181    3.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    0.5492    1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.0093    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.7791    0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.4202   -0.4107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0864    1.7276   -1.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9776    2.7214   -0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    4.0233   -0.7306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1038    3.8537   -1.6693 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5986    4.0565   -3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    4.7402   -1.4223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3551    4.9184   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    4.1219   -2.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6713    2.6255   -1.7069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0739    2.5509   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    2.8079   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    2.6602    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    3.1127   -0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    1.6975   -1.9261 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5102    0.3161   -1.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7347   -0.5478   -1.5144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7259   -2.0037   -0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0883   -2.3888   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -2.6850   -1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -3.0121   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838   -2.7013   -2.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -2.1957    0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4129   -1.4850    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -1.7028   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -2.5092    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -3.6751    1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5222   -3.7083    0.5979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4531   -4.4956    1.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1227   -6.6286    2.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -6.0107    1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -6.4319    1.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8325   -0.5052   -0.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2982   -1.1114   -2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    2.4346   -1.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1862    1.5325    6.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9469   -0.0940   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0396    4.7659   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    4.2828    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    3.9420   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    5.0752   -3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    3.3762   -3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    5.7413   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    5.5140    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    4.2229   -3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    4.7195   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    2.2467   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    3.3598    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.6315    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617    2.8894    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    1.3938   -3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    0.6067   -3.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    2.3229   -4.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    0.6312   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -0.0407   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.6019   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -2.6596   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115   -3.0590   -2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5786   -2.3763    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -4.5967    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5352   -3.9819    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -6.4100    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -5.9338    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1310   -1.8110   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -0.3653   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4474    2.5311   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 45  1  0  0  0  0
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M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    2.3575    0.9660    5.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    0.6282    4.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5542    0.5492    1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1862    1.5325    6.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101253D          

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M  END
> <DATABASE_ID>
NP0032694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC([H])([H])[C@]13C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]1(C3=C([H])C([H])([H])[C@@]([H])([C@]4([H])C([H])([H])OC(=O)C4([H])[H])[C@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]21[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H48O10/c1-9-17(2)31(40)45-30-28-29-32(5,16-42-28)24(38)14-26(44-19(4)37)35(29,8)23-13-25(43-18(3)36)33(6)21(20-12-27(39)41-15-20)10-11-22(33)34(23,30)7/h9,11,20-21,23-26,28-30,38H,10,12-16H2,1-8H3/b17-9+/t20-,21-,23-,24+,25-,26-,28+,29-,30+,32+,33-,34-,35-/m0/s1

> <INCHI_KEY>
BWOSIDQQDNBCDB-MDIPRPFJSA-N

> <FORMULA>
C35H48O10

> <MOLECULAR_WEIGHT>
628.759

> <EXACT_MASS>
628.324747746

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.66595615035845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3R)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
2.7346325956666657

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.541007384495934

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9995633700214777

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
161.81940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3R)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    2.3575    0.9660    5.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    0.6282    4.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    1.0582    3.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    2.0181    3.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    0.5492    1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.0093    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.7791    0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.4202   -0.4107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0864    1.7276   -1.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9776    2.7214   -0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    4.0233   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.8537   -1.6693 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5986    4.0565   -3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    4.7402   -1.4223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3551    4.9184   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    4.1219   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    2.6255   -1.7069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0739    2.5509   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    2.8079   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    2.6602    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    3.1127   -0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    1.6975   -1.9261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2230    1.4913   -3.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    0.3161   -1.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7347   -0.5478   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -2.0037   -0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0883   -2.3888   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -2.6850   -1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -3.0121   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838   -2.7013   -2.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -2.1957    0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4129   -1.4850    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -1.7028   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -2.5092    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -3.6751    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -3.7083    0.5979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4531   -4.4956    1.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9691   -5.9108    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -6.6286    2.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -6.0107    1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -6.4319    1.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -4.7686    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -0.5052   -0.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2982   -1.1114   -2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    2.4346   -1.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1862    1.5325    6.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.0427    6.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.5479    5.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.0546    4.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    1.5032    2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    2.4964    4.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    2.8267    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -0.0940   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    1.5017   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396    4.7659   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    4.2828    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    3.9420   -3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    5.0752   -3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    3.3762   -3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    5.7413   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    5.5140    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    4.2229   -3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    4.7195   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    2.2467   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    3.3598    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.6315    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617    2.8894    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    1.3938   -3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    0.6067   -3.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    2.3229   -4.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    0.6312   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -0.0407   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.6019   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -2.6596   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115   -3.0590   -2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -2.2277   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -3.9800   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -0.4168    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -1.9017    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.5817    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -2.3763    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -4.5967    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -3.5208    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -4.2564   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -3.9819    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -6.4100    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -5.9338    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -4.9893   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -3.9607    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -1.8110   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -0.3653   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -1.6647   -2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474    2.5311   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 22 45  1  0
  9 10  1  0
  8  7  1  0
 24 25  1  0
 45 93  1  1
 43 33  1  0
 24 71  1  1
 31 26  1  0
 17 18  1  0
 26 25  1  0
 18 19  1  0
 31 33  1  0
 19 20  1  0
 16 14  1  0
 19 21  2  0
 16 17  1  0
 22 23  1  6
 14 12  1  0
 43 44  1  6
 22 24  1  0
 12 13  1  6
 37 42  1  0
 45  9  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 42 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 36 31  1  0
 40 41  2  0
  9  8  1  0
 27 28  1  0
 31 32  1  1
 28 29  1  0
  8 43  1  0
 28 30  2  0
 11 10  1  0
 36 37  1  0
 24 43  1  0
  5  3  1  0
 26 27  1  0
  5  6  2  0
 12 45  1  0
  3  2  2  0
 14 15  1  0
  3  4  1  0
 22 17  1  0
  2  1  1  0
  5  7  1  0
 16 62  1  0
 16 63  1  0
 14 60  1  6
 17 64  1  6
  9 54  1  6
  8 53  1  1
 26 74  1  6
 25 72  1  0
 25 73  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  6
 32 78  1  0
 32 79  1  0
 32 80  1  0
 37 85  1  1
 15 61  1  0
 11 55  1  0
 11 56  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 42 88  1  0
 42 89  1  0
 38 86  1  0
 38 87  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
  2 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  1 46  1  0
  1 47  1  0
  1 48  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       2.357   0.966   5.754  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.668   0.628   4.332  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.033   1.058   3.223  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.881   2.018   3.180  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.554   0.549   1.913  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.631  -0.009   1.765  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.631   0.779   0.951  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.979   0.420  -0.411  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.086   1.728  -1.220  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.978   2.721  -0.663  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.315   4.023  -0.731  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.104   3.854  -1.669  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.599   4.056  -3.116  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.132   4.740  -1.422  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.355   4.918  -0.025  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.403   4.122  -2.064  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.671   2.626  -1.707  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.074   2.551  -0.320  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.377   2.808  -0.037  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.616   2.660   1.434  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.236   3.113  -0.852  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.411   1.698  -1.926  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.223   1.491  -3.445  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.510   0.316  -1.134  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.735  -0.548  -1.514  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.726  -2.004  -0.984  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.088  -2.389  -0.703  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.864  -2.685  -1.786  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.258  -3.012  -1.346  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.484  -2.701  -2.947  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.837  -2.196   0.273  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.413  -1.485   1.518  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.573  -1.703  -0.061  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.508  -2.509   0.467  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.914  -3.675   1.169  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.522  -3.708   0.598  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.453  -4.496   1.540  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.969  -5.911   1.821  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.123  -6.629   2.256  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.235  -6.011   1.768  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.373  -6.432   1.895  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.849  -4.769   1.024  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.833  -0.505  -0.987  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.298  -1.111  -2.334  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.755   2.435  -1.258  0.00  0.00           C+0
HETATM   46  H   UNK     0       3.186   1.533   6.190  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.237   0.043   6.330  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.442   1.548   5.877  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.512  -0.055   4.219  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.035   1.503   2.873  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.687   2.496   4.142  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.081   2.827   2.468  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.947  -0.094  -0.445  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.470   1.502  -2.218  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.040   4.766  -1.078  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.030   4.283   0.295  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.807   3.942  -3.859  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.987   5.075  -3.239  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.411   3.376  -3.387  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.035   5.741  -1.837  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.118   5.514   0.078  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.337   4.223  -3.153  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.266   4.720  -1.748  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.491   2.247  -2.331  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.981   3.360   1.984  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.410   1.632   1.741  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.662   2.889   1.657  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.824   1.394  -3.735  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.744   0.607  -3.816  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.626   2.323  -4.029  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.722   0.631  -0.106  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.642  -0.041  -1.161  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.853  -0.602  -2.600  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.335  -2.660  -1.774  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.912  -3.059  -2.222  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.634  -2.228  -0.684  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.270  -3.980  -0.840  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.578  -0.417   1.370  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.384  -1.902   1.803  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.745  -1.582   2.382  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.579  -2.376   0.369  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.452  -4.597   0.926  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.941  -3.521   2.253  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.478  -4.256  -0.357  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.535  -3.982   2.508  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.564  -6.410   0.934  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.215  -5.934   2.614  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.866  -4.989  -0.047  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.539  -3.961   1.276  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.131  -1.811  -2.190  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.668  -0.365  -3.036  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.499  -1.665  -2.837  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.447   2.531  -0.202  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   50   51   52                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   43   53                                             
CONECT    9   10   45    8   54                                             
CONECT   10    9   11                                                       
CONECT   11   12   10   55   56                                             
CONECT   12   11   14   13   45                                             
CONECT   13   12   57   58   59                                             
CONECT   14   16   12   15   60                                             
CONECT   15   14   61                                                       
CONECT   16   14   17   62   63                                             
CONECT   17   18   16   22   64                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   65   66   67                                             
CONECT   21   19                                                            
CONECT   22   45   23   24   17                                             
CONECT   23   22   68   69   70                                             
CONECT   24   25   71   22   43                                             
CONECT   25   24   26   72   73                                             
CONECT   26   31   25   27   74                                             
CONECT   27   28   26                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   75   76   77                                             
CONECT   30   28                                                            
CONECT   31   26   33   36   32                                             
CONECT   32   31   78   79   80                                             
CONECT   33   43   31   34                                                  
CONECT   34   33   35   81                                                  
CONECT   35   34   36   82   83                                             
CONECT   36   35   31   37   84                                             
CONECT   37   42   38   36   85                                             
CONECT   38   39   37   86   87                                             
CONECT   39   40   38                                                       
CONECT   40   42   39   41                                                  
CONECT   41   40                                                            
CONECT   42   37   40   88   89                                             
CONECT   43   33   44    8   24                                             
CONECT   44   43   90   91   92                                             
CONECT   45   22   93    9   12                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

RDKit          3D

93 98  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈O₁₀

Average Mass

628.7590 Da

Monoisotopic Mass

628.32475 Da

IUPAC Name

(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3R)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC([H])([H])[C@]13C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]1(C3=C([H])C([H])([H])[C@@]([H])([C@]4([H])C([H])([H])OC(=O)C4([H])[H])[C@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]21[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H48O10/c1-9-17(2)31(40)45-30-28-29-32(5,16-42-28)24(38)14-26(44-19(4)37)35(29,8)23-13-25(43-18(3)36)33(6)21(20-12-27(39)41-15-20)10-11-22(33)34(23,30)7/h9,11,20-21,23-26,28-30,38H,10,12-16H2,1-8H3/b17-9+/t20-,21-,23-,24+,25-,26-,28+,29-,30+,32+,33-,34-,35-/m0/s1

InChI Key

BWOSIDQQDNBCDB-MDIPRPFJSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dysoxylum gaudichaudianum	JEOL database	Chen, J. L., et al, J. Nat. Prod. 70, 312 (2007)

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	4.24	ALOGPS
logP	2.73	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.82 m³·mol⁻¹	ChemAxon
Polarizability	66.67 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

Chen, J. L., et al. (2007). Chen, J. L., et al, J. Nat. Prod. 70, 312 (2007). J. Nat. Prod..

Showing NP-Card for dysoxylin A (NP0032694)

MOL for NP0032694 (dysoxylin A)

3D MOL for NP0032694 (dysoxylin A)

3D SDF for NP0032694 (dysoxylin A)

3D-SDF for NP0032694 (dysoxylin A)

PDB for NP0032694 (dysoxylin A)

3D PDB for NP0032694 (dysoxylin A)

SMILES for NP0032694 (dysoxylin A)

INCHI for NP0032694 (dysoxylin A)

Structure for NP0032694 (dysoxylin A)

3D Structure for NP0032694 (dysoxylin A)