NP-MRD: Showing NP-Card for pentaacetylated elaphopilosin A (NP0034346)

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Record Information

Version

2.0

Created at

2021-06-20 18:06:08 UTC

Updated at

2021-06-30 00:04:40 UTC

NP-MRD ID

NP0034346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pentaacetylated elaphopilosin A

Provided By

JEOL Database JEOL Logo

Description

pentaacetylated elaphopilosin A is found in Elaphoglossum piloselloides. pentaacetylated elaphopilosin A was first documented in 2009 (Socolsky, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120063D          

 97 98  0  0  0  0            999 V2000
    0.1371   -2.9829   -5.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -1.7892   -4.8148 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5740   -1.1227   -3.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -0.9718   -2.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -1.4070   -1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -2.7591   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -3.0628   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -3.6113   -2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -0.2122   -1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -0.5524   -1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -1.7354   -2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -2.8583   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -4.0837   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -2.8695   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    0.3196   -0.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8389   -0.5736   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    1.1445   -2.0384 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8587    2.0809   -2.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    1.9750   -4.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    3.0319   -4.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.8536   -5.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    1.2355    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    1.6833    1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    3.0029    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.3487    2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475    3.7906    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    1.5001    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    2.2692    1.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0837    1.3860    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.5531    2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    0.6438    3.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.6299    3.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.3034    3.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -0.3931    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -1.2578    3.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -2.5813    3.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -3.3957    4.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -3.0385    2.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    0.4159    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.2653    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -0.8338    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    1.4786    2.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8453    1.1169    2.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0742    3.3878    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    4.0768   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    3.9274    1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    1.0324   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    1.6472   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6316   -4.0551   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8594   -4.0414   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -4.1608   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -4.9683   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329    0.0235    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -1.2860   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -1.1413    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    1.7583   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    0.4590   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    2.9557   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    3.4794   -5.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    2.5909   -5.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    3.8391   -4.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    1.2199   -5.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    0.4565   -5.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    0.0132   -4.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7425    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    3.1856    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    4.4039    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    3.0956    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    2.7733    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -1.2995    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -0.4646    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.0888    4.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.9122    4.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -2.9753    4.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -3.4170    5.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9897    2.1612    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    1.9920    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    0.3582    3.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    2.0106    3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9272    1.3820    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7854    0.4250    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468   -0.2954    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    4.0304   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    3.6097   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 39  1  0  0  0  0
 39 45  2  0  0  0  0
  4  3  2  0  0  0  0
 34 35  1  0  0  0  0
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 15 17  1  6  0  0  0
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M  END

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
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   -0.4517   -1.7892   -4.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6613   -2.8695   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    0.3196   -0.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5148    4.0768   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120063D          

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  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\OC(=O)C([H])([H])[H])C1=C(OC(=O)C([H])([H])[H])[C@@](C(OC(=O)C([H])([H])[H])=C(C1=O)C([H])([H])C1=C(OC([H])([H])[H])C([H])=C(OC(=O)C([H])([H])[H])C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])=C1OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O13/c1-12-14-28(44)32-31(48-22(6)40)19-30(46-11)26(35(32)49-23(7)41)18-27-34(45)33(29(15-13-2)47-21(5)39)37(51-25(9)43)38(10,17-16-20(3)4)36(27)50-24(8)42/h15-16,19H,12-14,17-18H2,1-11H3/b29-15-/t38-/m0/s1

> <INCHI_KEY>
DWBLEXGMPVWNJH-LXEUZOOMSA-N

> <FORMULA>
C38H46O13

> <MOLECULAR_WEIGHT>
710.773

> <EXACT_MASS>
710.293841541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.89316734999495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1-[(3S)-2,4-bis(acetyloxy)-5-{[2,4-bis(acetyloxy)-3-butanoyl-6-methoxyphenyl]methyl}-3-methyl-3-(3-methylbut-2-en-1-yl)-6-oxocyclohexa-1,4-dien-1-yl]but-1-en-1-yl acetate

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.106851929666668

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.228423129647748

> <JCHEM_PKA_STRONGEST_BASIC>
-4.859005409730258

> <JCHEM_POLAR_SURFACE_AREA>
174.86999999999998

> <JCHEM_REFRACTIVITY>
188.47920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-[(3S)-2,4-bis(acetyloxy)-5-{[2,4-bis(acetyloxy)-3-butanoyl-6-methoxyphenyl]methyl}-3-methyl-3-(3-methylbut-2-en-1-yl)-6-oxocyclohexa-1,4-dien-1-yl]but-1-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
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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       0.137  -2.983  -5.551  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.452  -1.789  -4.815  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.574  -1.123  -3.945  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.511  -0.972  -2.609  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.574  -1.407  -1.831  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.619  -2.759  -1.601  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.769  -3.063  -0.688  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.119  -3.611  -2.082  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.494  -0.212  -1.851  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.795  -0.552  -1.726  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.286  -1.735  -2.328  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.035  -2.858  -1.569  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.362  -4.084  -2.367  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.661  -2.869  -0.402  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.830   0.320  -0.998  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.839  -0.574  -0.227  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.655   1.145  -2.038  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.859   2.081  -2.916  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.615   1.975  -4.237  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.811   3.032  -4.949  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.081   0.854  -5.123  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.132   1.236   0.020  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.948   1.683   1.086  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.319   3.003   1.021  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.130   3.349   2.233  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.048   3.791   0.125  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.810   1.500   0.002  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.034   2.269   1.041  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.084   1.386   1.839  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.591   0.553   2.859  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.929   0.644   3.154  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.573  -0.630   3.235  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.249  -0.303   3.576  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.595  -0.393   3.229  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.427  -1.258   3.949  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.312  -2.581   3.535  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.369  -3.396   4.218  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.473  -3.038   2.769  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.136   0.416   2.228  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.569   0.265   1.895  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.978  -0.834   1.529  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.464   1.479   2.061  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.845   1.117   2.608  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.801   0.627   1.529  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.299   1.313   1.551  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.833   2.048   0.481  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.074   3.388   0.758  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.515   4.077  -0.498  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.967   3.927   1.851  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.029   1.032  -1.174  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.035   1.647  -1.553  0.00  0.00           O+0
HETATM   52  H   UNK     0       0.979  -2.683  -6.184  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.493  -3.746  -4.851  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.621  -3.441  -6.194  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.812  -1.058  -5.548  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.327  -2.111  -4.241  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.423  -0.698  -4.477  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.800  -2.335   0.127  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.632  -4.055  -0.250  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.704  -3.039  -1.253  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.859  -4.041  -3.337  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.443  -4.161  -2.499  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.000  -4.968  -1.835  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.633   0.024   0.239  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.345  -1.286  -0.889  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.350  -1.141   0.573  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.397   1.758  -1.510  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.251   0.459  -2.652  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.468   2.956  -2.392  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.403   3.479  -5.755  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.907   2.591  -5.384  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.497   3.839  -4.280  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.838   1.220  -5.825  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.242   0.457  -5.704  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.510   0.013  -4.573  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.039   2.743   2.256  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.534   3.186   3.135  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.414   4.404   2.190  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.504   3.096   0.557  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.699   2.773   1.751  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.257  -1.300   2.427  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.650  -0.465   3.132  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.400  -1.089   4.213  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.133  -0.912   4.389  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.356  -2.975   4.006  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.181  -3.417   5.294  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.342  -4.419   3.833  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.990   2.161   2.776  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.550   1.992   1.099  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.761   0.358   3.395  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.284   2.011   3.068  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.927   1.382   0.747  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.785   0.425   1.964  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.447  -0.295   1.061  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.719   4.030  -1.245  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.427   3.610  -0.877  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.726   5.127  -0.278  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1   55   56                                             
CONECT    3    4    2   57                                                  
CONECT    4    3    9    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6   58   59   60                                             
CONECT    8    6                                                            
CONECT    9   10    4   50                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   14   11   13                                                  
CONECT   13   12   61   62   63                                             
CONECT   14   12                                                            
CONECT   15   17   10   16   22                                             
CONECT   16   15   64   65   66                                             
CONECT   17   15   18   67   68                                             
CONECT   18   17   19   69                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   70   71   72                                             
CONECT   21   19   73   74   75                                             
CONECT   22   23   27   15                                                  
CONECT   23   24   22                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   76   77   78                                             
CONECT   26   24                                                            
CONECT   27   28   50   22                                                  
CONECT   28   29   27   79   80                                             
CONECT   29   28   45   30                                                  
CONECT   30   31   29   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   81   82   83                                             
CONECT   33   30   34   84                                                  
CONECT   34   39   35   33                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   85   86   87                                             
CONECT   38   36                                                            
CONECT   39   34   45   40                                                  
CONECT   40   39   42   41                                                  
CONECT   41   40                                                            
CONECT   42   40   43   88   89                                             
CONECT   43   42   44   90   91                                             
CONECT   44   43   92   93   94                                             
CONECT   45   39   46   29                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   95   96   97                                             
CONECT   49   47                                                            
CONECT   50   51    9   27                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   48                                                            
CONECT   96   48                                                            
CONECT   97   48                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  196    0
END

RDKit          3D

97 98  0  0  0  0  0  0  0  0999 V2000
    0.1371   -2.9829   -5.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -1.7892   -4.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -1.1227   -3.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -0.9718   -2.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -1.4070   -1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -2.7591   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -3.0628   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -3.6113   -2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -0.2122   -1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -0.5524   -1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -1.7354   -2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -2.8583   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -4.0837   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -2.8695   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    0.3196   -0.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8389   -0.5736   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    1.1445   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    2.0809   -2.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    1.9750   -4.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    3.0319   -4.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.8536   -5.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    1.2355    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    1.6833    1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    3.0029    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.3487    2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475    3.7906    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    1.5001    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    2.2692    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    1.3860    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.5531    2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    0.6438    3.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.6299    3.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.3034    3.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -0.3931    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -1.2578    3.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -2.5813    3.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -3.3957    4.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -3.0385    2.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    0.4159    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.2653    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -0.8338    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    1.4786    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453    1.1169    2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010    0.6271    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    1.3129    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    2.0483    0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    3.3878    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    4.0768   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    3.9274    1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    1.0324   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    1.6472   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -2.6826   -6.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -3.7464   -4.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -3.4409   -6.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -1.0575   -5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -2.1112   -4.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.6981   -4.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -2.3353    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -4.0551   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -3.0386   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -4.0414   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -4.1608   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -4.9683   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329    0.0235    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -1.2860   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -1.1413    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    1.7583   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    0.4590   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    2.9557   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    3.4794   -5.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    2.5909   -5.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    3.8391   -4.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    1.2199   -5.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    0.4565   -5.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    0.0132   -4.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7425    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    3.1856    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    4.4039    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    3.0956    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    2.7733    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -1.2995    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -0.4646    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.0888    4.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.9122    4.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -2.9753    4.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -3.4170    5.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -4.4192    3.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    2.1612    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    1.9920    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    0.3582    3.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    2.0106    3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9272    1.3820    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7854    0.4250    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468   -0.2954    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    4.0304   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    3.6097   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    5.1271   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 39  1  0
 39 45  2  0
  4  3  2  0
 34 35  1  0
 35 36  1  0
 15 17  1  6
 36 37  1  0
 50 51  2  0
 30 31  1  0
 17 18  1  0
 31 32  1  0
 10  9  2  0
 45 46  1  0
 18 19  2  3
 46 47  1  0
 10 11  1  0
 47 48  1  0
 12 14  2  0
 47 49  2  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆O₁₃

Average Mass

710.7730 Da

Monoisotopic Mass

710.29384 Da

IUPAC Name

(1Z)-1-[(3S)-2,4-bis(acetyloxy)-5-{[2,4-bis(acetyloxy)-3-butanoyl-6-methoxyphenyl]methyl}-3-methyl-3-(3-methylbut-2-en-1-yl)-6-oxocyclohexa-1,4-dien-1-yl]but-1-en-1-yl acetate

Traditional Name

(1Z)-1-[(3S)-2,4-bis(acetyloxy)-5-{[2,4-bis(acetyloxy)-3-butanoyl-6-methoxyphenyl]methyl}-3-methyl-3-(3-methylbut-2-en-1-yl)-6-oxocyclohexa-1,4-dien-1-yl]but-1-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\OC(=O)C([H])([H])[H])C1=C(OC(=O)C([H])([H])[H])[C@@](C(OC(=O)C([H])([H])[H])=C(C1=O)C([H])([H])C1=C(OC([H])([H])[H])C([H])=C(OC(=O)C([H])([H])[H])C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])=C1OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H46O13/c1-12-14-28(44)32-31(48-22(6)40)19-30(46-11)26(35(32)49-23(7)41)18-27-34(45)33(29(15-13-2)47-21(5)39)37(51-25(9)43)38(10,17-16-20(3)4)36(27)50-24(8)42/h15-16,19H,12-14,17-18H2,1-11H3/b29-15-/t38-/m0/s1

InChI Key

DWBLEXGMPVWNJH-LXEUZOOMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Elaphoglossum piloselloides	JEOL database	Socolsky, C., et al, J. Nat. Prod. 72, 787 (2009)

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	4.89	ALOGPS
logP	4.11	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	16.23	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	174.87 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	188.48 m³·mol⁻¹	ChemAxon
Polarizability	72.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Socolsky, C., et al. (2009). Socolsky, C., et al, J. Nat. Prod. 72, 787 (2009). J. Nat. Prod..

Showing NP-Card for pentaacetylated elaphopilosin A (NP0034346)

MOL for NP0034346 (pentaacetylated elaphopilosin A)

3D MOL for NP0034346 (pentaacetylated elaphopilosin A)

3D SDF for NP0034346 (pentaacetylated elaphopilosin A)

3D-SDF for NP0034346 (pentaacetylated elaphopilosin A)

PDB for NP0034346 (pentaacetylated elaphopilosin A)

3D PDB for NP0034346 (pentaacetylated elaphopilosin A)

SMILES for NP0034346 (pentaacetylated elaphopilosin A)

INCHI for NP0034346 (pentaacetylated elaphopilosin A)

Structure for NP0034346 (pentaacetylated elaphopilosin A)

3D Structure for NP0034346 (pentaacetylated elaphopilosin A)