NP-MRD: Showing NP-Card for euphorbiaproliferin D (NP0036305)

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Record Information

Version

2.0

Created at

2021-06-20 19:30:47 UTC

Updated at

2021-06-30 00:07:53 UTC

NP-MRD ID

NP0036305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

euphorbiaproliferin D

Provided By

JEOL Database JEOL Logo

Description

euphorbiaproliferin D is found in Euphorbia prolifera. euphorbiaproliferin D was first documented in 2011 (Xu, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121303D          

 92 96  0  0  0  0            999 V2000
    1.4933    4.6994   -5.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    4.4295   -4.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6488    2.9974   -4.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    2.1905   -4.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.7478   -2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.4165   -2.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5524    1.3992   -1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8430    2.1039   -1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    2.0358    0.0156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3375    1.7628   -0.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3161    3.0482   -0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    4.0611    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    5.3090   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    3.9898    1.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    0.9503   -1.4597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1105    1.0573   -2.2364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8682    0.3591   -3.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    1.0680   -4.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    0.1864   -5.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    2.2548   -4.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    0.4372   -1.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1471   -1.0145   -1.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3359   -0.9697   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    0.2275    0.7677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2352   -0.3835    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    1.0694   -0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1181    1.1902    0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3423    2.4533    1.3285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6297    2.2316    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358    3.7640    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.5116    2.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    3.4288    3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    3.1235    4.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    4.3625    3.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253    1.1931   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    0.9056   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    0.4483   -2.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -0.0020   -3.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    0.9936    1.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6564    0.0237    1.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -0.0071    2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.6855    3.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -1.0170    3.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -1.0484    4.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -1.9788    4.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4011   -2.8612    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -1.9319    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    5.7373   -6.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7901    0.3545   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    1.6476   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    3.1682   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3036    1.6297    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    5.7905    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0750   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    5.9806   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.1087   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    2.1131   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.7493   -6.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -0.6730   -5.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -0.1421   -5.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.5446   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -1.5930   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -1.0790    2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -1.0123    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    0.3561    2.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    2.1037   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672    0.2977    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    2.0951    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237    1.3524    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5173    3.9470   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0033    3.8229    5.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1575    1.4331   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1451   -0.3467    5.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7530   -3.5707    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -1.9384    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 10 11  1  6  0  0  0
 39 40  1  0  0  0  0
 39 24  1  0  0  0  0
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M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
    1.4933    4.6994   -5.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    4.4295   -4.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    2.9974   -4.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121303D          

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M  END
> <DATABASE_ID>
NP0036305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])[C@@]2(OC([H])([H])[C@]3(C(=O)C([H])=C([H])[C@@]([H])([C@@]23[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]12OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O12/c1-9-26(41)45-28-19(2)17-36(48-22(5)39)27(28)30(44-20(3)37)35-18-43-34(8,32(36)46-31(42)23-13-11-10-12-14-23)29(35)24(15-16-25(35)40)33(6,7)47-21(4)38/h10-16,19,24,27-30,32H,9,17-18H2,1-8H3/t19-,24-,27+,28-,29-,30+,32+,34+,35+,36+/m0/s1

> <INCHI_KEY>
SRKVJOIQCZXSCT-KBTQMBPESA-N

> <FORMULA>
C36H44O12

> <MOLECULAR_WEIGHT>
668.736

> <EXACT_MASS>
668.283276857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.57681438774168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S)-2,7-bis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-14-oxo-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.7851629333333348

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.007063393998902

> <JCHEM_PKA_STRONGEST_BASIC>
-4.159045035832457

> <JCHEM_POLAR_SURFACE_AREA>
157.79999999999998

> <JCHEM_REFRACTIVITY>
167.72469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S)-2,7-bis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-14-oxo-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
    1.4933    4.6994   -5.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    4.4295   -4.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    2.9974   -4.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    2.1905   -4.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.7478   -2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.4165   -2.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5524    1.3992   -1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8430    2.1039   -1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    2.0358    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    1.7628   -0.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3161    3.0482   -0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    4.0611    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    5.3090   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    3.9898    1.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    0.9503   -1.4597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1105    1.0573   -2.2364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8682    0.3591   -3.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    1.0680   -4.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    0.1864   -5.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    2.2548   -4.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    0.4372   -1.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1471   -1.0145   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.9697   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    0.2275    0.7677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2352   -0.3835    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    1.0694   -0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1181    1.1902    0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3423    2.4533    1.3285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6297    2.2316    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358    3.7640    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.5116    2.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    3.4288    3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    3.1235    4.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    4.3625    3.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253    1.1931   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    0.9056   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    0.4483   -2.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -0.0020   -3.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    0.9936    1.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6564    0.0237    1.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -0.0071    2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.6855    3.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -1.0170    3.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -1.0484    4.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -1.9788    4.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -2.8829    3.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -2.8612    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -1.9319    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    5.7373   -6.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    4.5265   -6.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    4.0439   -6.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894    4.6359   -4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    5.0832   -3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.7038   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    0.3545   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    1.6476   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    3.1682   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.0259   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    3.1097    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.6297    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    5.7905    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0750   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    5.9806   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.1087   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    2.1131   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.7493   -6.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -0.6730   -5.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -0.1421   -5.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.5446   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -1.5930   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -1.0790    2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -1.0123    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    0.3561    2.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    2.1037   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672    0.2977    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    2.0951    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237    1.3524    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    3.0756    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777    4.6378    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    3.9470   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755    3.7589   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    3.8229    5.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901    2.1110    4.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    3.2384    3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    1.4331   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.9192   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    1.7241    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.3467    5.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -1.9978    5.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -3.6078    4.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -3.5707    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -1.9384    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 10 11  1  6
 39 40  1  0
 39 24  1  0
 28 29  1  0
 26 74  1  6
 28 30  1  0
 26 21  1  0
 28 31  1  1
 23 22  1  0
 24 26  1  0
 31 32  1  0
 10 39  1  0
 32 33  1  0
 15 16  1  0
 17 18  1  0
 10  9  1  0
 18 20  2  0
  9  7  1  0
  5  3  1  0
  7  6  1  0
 32 34  2  0
 26 27  1  0
 18 19  1  0
 21 37  1  6
 11 12  1  0
 37 36  1  0
 12 14  2  0
 36 35  2  0
 12 13  1  0
 35 27  1  0
 40 41  1  0
  6 15  1  0
 24 25  1  1
 37 38  2  0
 41 42  2  0
 16 21  1  0
  3  2  1  0
 27 28  1  0
  2  1  1  0
  7  8  1  0
  3  4  2  0
 24 23  1  0
 41 43  1  0
 15 10  1  0
 43 44  2  0
 21 22  1  0
 44 45  1  0
  6  5  1  0
 45 46  2  0
 15 64  1  1
 46 47  1  0
 47 48  2  0
 48 43  1  0
 39 87  1  1
 16 65  1  6
  9 59  1  0
  9 60  1  0
  7 55  1  1
  6 54  1  6
  8 56  1  0
  8 57  1  0
  8 58  1  0
 36 86  1  0
 35 85  1  0
 27 75  1  1
 22 69  1  0
 22 70  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
 48 92  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       1.493   4.699  -5.885  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.327   4.430  -4.400  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.649   2.997  -4.049  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.197   2.191  -4.786  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.250   2.748  -2.769  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.460   1.417  -2.275  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.552   1.399  -1.203  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.843   2.104  -1.593  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.873   2.036   0.016  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.338   1.763  -0.136  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.316   3.048  -0.389  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.233   4.061   0.513  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.852   5.309  -0.038  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.300   3.990   1.609  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.233   0.950  -1.460  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.111   1.057  -2.236  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.868   0.359  -3.489  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.032   1.068  -4.644  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.773   0.186  -5.826  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.324   2.255  -4.713  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.383   0.437  -1.535  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.147  -1.014  -1.171  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.336  -0.970  -0.002  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.662   0.228   0.768  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.235  -0.384   2.060  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.634   1.069  -0.138  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.118   1.190   0.360  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.342   2.453   1.329  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.630   2.232   2.153  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.436   3.764   0.520  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.200   2.512   2.236  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.134   3.429   3.244  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.988   3.123   4.159  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.904   4.362   3.414  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.125   1.193  -0.763  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.884   0.906  -2.040  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.566   0.448  -2.496  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.510  -0.002  -3.640  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.314   0.994   1.069  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.656   0.024   1.551  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.907  -0.007   2.882  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.370   0.686   3.730  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.956  -1.017   3.183  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.493  -1.048   4.477  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.481  -1.979   4.806  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.934  -2.883   3.846  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.401  -2.861   2.558  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.413  -1.932   2.224  0.00  0.00           C+0
HETATM   49  H   UNK     0       1.234   5.737  -6.115  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.527   4.527  -6.203  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.847   4.044  -6.478  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.289   4.636  -4.115  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.991   5.083  -3.826  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.688   0.704  -3.075  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.790   0.355  -0.960  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.275   1.648  -2.490  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.685   3.168  -1.796  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.579   2.026  -0.786  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.091   3.110   0.024  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.304   1.630   0.935  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.447   5.790   0.742  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.518   5.075  -0.873  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.064   5.981  -0.386  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.443  -0.109  -1.259  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.331   2.113  -2.434  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.959   0.749  -6.745  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.448  -0.673  -5.804  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.269  -0.142  -5.820  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.075  -1.545  -0.923  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.634  -1.593  -1.945  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.521  -1.079   2.515  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.109  -1.012   1.857  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.494   0.356   2.815  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.305   2.104  -0.185  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.367   0.298   0.940  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.513   2.095   1.524  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.524   1.352   2.798  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.847   3.076   2.813  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.578   4.638   1.161  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.517   3.947  -0.044  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.276   3.759  -0.182  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.003   3.823   5.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.090   2.111   4.557  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.041   3.238   3.634  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.157   1.433  -0.513  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.670   0.919  -2.789  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.535   1.724   1.850  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.145  -0.347   5.233  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.895  -1.998   5.811  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.703  -3.608   4.104  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.753  -3.571   1.812  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.004  -1.938   1.216  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1   52   53                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    7   15    5   54                                             
CONECT    7    9    6    8   55                                             
CONECT    8    7   56   57   58                                             
CONECT    9   10    7   59   60                                             
CONECT   10   11   39    9   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12   61   62   63                                             
CONECT   14   12                                                            
CONECT   15   16    6   10   64                                             
CONECT   16   17   15   21   65                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18   66   67   68                                             
CONECT   20   18                                                            
CONECT   21   26   37   16   22                                             
CONECT   22   23   21   69   70                                             
CONECT   23   22   24                                                       
CONECT   24   39   26   25   23                                             
CONECT   25   24   71   72   73                                             
CONECT   26   74   21   24   27                                             
CONECT   27   26   35   28   75                                             
CONECT   28   29   30   31   27                                             
CONECT   29   28   76   77   78                                             
CONECT   30   28   79   80   81                                             
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   82   83   84                                             
CONECT   34   32                                                            
CONECT   35   36   27   85                                                  
CONECT   36   37   35   86                                                  
CONECT   37   21   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40   24   10   87                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45   88                                                  
CONECT   45   44   46   89                                                  
CONECT   46   45   47   90                                                  
CONECT   47   46   48   91                                                  
CONECT   48   47   43   92                                                  
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   39                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  192    0
END

RDKit          3D

92 96  0  0  0  0  0  0  0  0999 V2000
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 48 92  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₁₂

Average Mass

668.7360 Da

Monoisotopic Mass

668.28328 Da

IUPAC Name

(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S)-2,7-bis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-14-oxo-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

Traditional Name

(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S)-2,7-bis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-14-oxo-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])[C@@]2(OC([H])([H])[C@]3(C(=O)C([H])=C([H])[C@@]([H])([C@@]23[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]12OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H44O12/c1-9-26(41)45-28-19(2)17-36(48-22(5)39)27(28)30(44-20(3)37)35-18-43-34(8,32(36)46-31(42)23-13-11-10-12-14-23)29(35)24(15-16-25(35)40)33(6,7)47-21(4)38/h10-16,19,24,27-30,32H,9,17-18H2,1-8H3/t19-,24-,27+,28-,29-,30+,32+,34+,35+,36+/m0/s1

InChI Key

SRKVJOIQCZXSCT-KBTQMBPESA-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
Euphorbia prolifera	JEOL database	Xu, J., et al, J. Nat. Prod. 74, 2224 (2011)

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	3.9	ALOGPS
logP	3.79	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	15.01	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	157.8 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	167.72 m³·mol⁻¹	ChemAxon
Polarizability	68.58 Å³	ChemAxon
Number of Rings	5	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

Xu, J., et al. (2011). Xu, J., et al, J. Nat. Prod. 74, 2224 (2011). J. Nat. Prod..

Showing NP-Card for euphorbiaproliferin D (NP0036305)

MOL for NP0036305 (euphorbiaproliferin D)

3D MOL for NP0036305 (euphorbiaproliferin D)

3D SDF for NP0036305 (euphorbiaproliferin D)

3D-SDF for NP0036305 (euphorbiaproliferin D)

PDB for NP0036305 (euphorbiaproliferin D)

3D PDB for NP0036305 (euphorbiaproliferin D)

SMILES for NP0036305 (euphorbiaproliferin D)

INCHI for NP0036305 (euphorbiaproliferin D)

Structure for NP0036305 (euphorbiaproliferin D)

3D Structure for NP0036305 (euphorbiaproliferin D)