NP-MRD: Showing NP-Card for propindilactone E (NP0033931)

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Record Information

Version

2.0

Created at

2021-06-20 17:48:30 UTC

Updated at

2021-06-30 00:04:00 UTC

NP-MRD ID

NP0033931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

propindilactone E

Provided By

JEOL Database JEOL Logo

Description

Propindilactone E belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. propindilactone E is found in Schisandra propinqua and Schisandra propinqua var. propinqua. propindilactone E was first documented in 2008 (Lei, C., et al.). Based on a literature review very few articles have been published on Propindilactone E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119483D          

 79 84  0  0  0  0            999 V2000
    3.9253   -5.2016   -6.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -4.3231   -5.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3696   -0.0187   -5.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -3.3205   -0.4778    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -0.7063    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -1.7011   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.4853   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.5912   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.3377   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    0.2583   -4.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.9202   -4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    1.1975   -3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 24  1  0
 24 23  1  0
 23 22  1  0
 16 15  1  0
  9  7  1  0
 29 14  1  0
  7  5  1  0
 28 29  1  0
  5  4  1  0
  4  3  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  3  2  2  0
  2 36  1  0
 36 35  1  0
 35  4  1  0
  9 33  1  0
 36 37  2  0
 17 27  1  0
  2  1  1  0
 17 16  1  0
 24 25  2  0
 27 28  1  0
 18 19  1  6
 29 31  1  0
 17 60  1  1
 22 21  1  0
 12 13  1  1
 21 18  1  0
 29 30  1  1
 18 17  1  0
  9 49  1  1
 22 27  1  0
  7  8  1  0
 14 12  1  0
  4 42  1  1
 33 32  1  0
  5  6  1  0
 32 31  1  0
 33 34  1  6
 33 12  1  0
 18 20  1  0
 14 15  1  0
 22 67  1  6
 27 26  1  1
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 28 70  1  0
 28 71  1  0
 16 58  1  0
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 15 56  1  0
 15 57  1  0
 32 75  1  0
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 31 73  1  0
 31 74  1  0
 11 52  1  0
 11 53  1  0
 10 50  1  0
 10 51  1  0
 23 68  1  0
 23 69  1  0
  7 45  1  6
  5 43  1  1
  3 41  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 13 54  1  0
 30 72  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  6 44  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
M  END


  Mrv1652306202119483D          

 79 84  0  0  0  0            999 V2000
    3.9253   -5.2016   -6.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -4.3231   -5.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -3.0384   -5.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -2.5726   -4.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9211   -1.4894   -5.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9338   -1.8025   -6.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.0187   -5.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7753    0.2281   -5.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.5018   -3.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6946    2.0069   -3.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8906    2.6300   -2.3579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2653    1.4317   -1.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3422    0.8798   -0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    1.6960   -0.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5807    2.7129    0.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7639    3.2138    1.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1321    2.3136    2.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1323    2.9805    3.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0112    4.0950    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172    3.5059    4.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    1.9336    3.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    1.0076    2.7203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3801   -0.3713    3.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9844   -0.8612    3.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -1.8682    4.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -0.0733    2.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.9583    2.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8289    0.5057    0.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4776    0.3409   -0.1462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4591   -0.1858    0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -0.7190   -1.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4853   -0.8770   -2.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0691    0.4728   -2.8371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2093    0.9947   -3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -3.7700   -4.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -4.7892   -5.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -5.9162   -5.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -5.5880   -7.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -4.6632   -6.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -6.0508   -5.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -2.4160   -5.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -2.2745   -3.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.5733   -4.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -1.2294   -7.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    0.5927   -5.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    1.2988   -5.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.1563   -4.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.2338   -6.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -0.0651   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    2.5543   -4.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    2.0954   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    3.2089   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    3.3108   -2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    0.3307   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    2.1525   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    2.3224    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    3.5976   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    4.1907    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    3.3958    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    2.1188    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    3.7557    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    4.3926    3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    4.9869    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    2.6989    5.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    4.2970    4.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    3.9014    5.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453    1.3489    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -0.3578    4.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -1.0217    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    1.1630    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -0.4778    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -0.7063    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -1.7011   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.4853   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.5912   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.3377   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    0.2583   -4.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.9202   -4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    1.1975   -3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 16 15  1  0  0  0  0
  9  7  1  0  0  0  0
 29 14  1  0  0  0  0
  7  5  1  0  0  0  0
 28 29  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  2  0  0  0  0
  2 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35  4  1  0  0  0  0
  9 33  1  0  0  0  0
 36 37  2  0  0  0  0
 17 27  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  1  0  0  0  0
 18 19  1  6  0  0  0
 29 31  1  0  0  0  0
 17 60  1  1  0  0  0
 22 21  1  0  0  0  0
 12 13  1  1  0  0  0
 21 18  1  0  0  0  0
 29 30  1  1  0  0  0
 18 17  1  0  0  0  0
  9 49  1  1  0  0  0
 22 27  1  0  0  0  0
  7  8  1  0  0  0  0
 14 12  1  0  0  0  0
  4 42  1  1  0  0  0
 33 32  1  0  0  0  0
  5  6  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  6  0  0  0
 33 12  1  0  0  0  0
 18 20  1  0  0  0  0
 14 15  1  0  0  0  0
 22 67  1  6  0  0  0
 27 26  1  1  0  0  0
 14 55  1  6  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
  7 45  1  6  0  0  0
  5 43  1  1  0  0  0
  3 41  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 13 54  1  0  0  0  0
 30 72  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  6 44  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(O[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C(O[C@]5([H])C([H])([H])C(=O)O[C@]45C([H])([H])[C@@]3(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O8/c1-15-12-18(35-24(15)32)23(31)16(2)17-8-9-29(34)20-7-6-19-25(3,4)36-21-13-22(30)37-28(19,21)14-27(20,33)11-10-26(17,29)5/h12,16-21,23,31,33-34H,6-11,13-14H2,1-5H3/t16-,17-,18+,19+,20-,21-,23-,26-,27+,28-,29-/m1/s1

> <INCHI_KEY>
USCMKEFHNCTQDS-CSIMLLKPSA-N

> <FORMULA>
C29H42O8

> <MOLECULAR_WEIGHT>
518.647

> <EXACT_MASS>
518.287968312

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.65835228905744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,10S,13R,14R,17R,18R)-1,14-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icosan-5-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.1935136726666653

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.415979213086803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.375432672140558

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0785083431211877

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
133.25349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,10S,13R,14R,17R,18R)-1,14-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icosan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
    3.9253   -5.2016   -6.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -4.3231   -5.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -3.0384   -5.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -2.5726   -4.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9211   -1.4894   -5.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9338   -1.8025   -6.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.0187   -5.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7753    0.2281   -5.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.5018   -3.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6946    2.0069   -3.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    2.6300   -2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    1.4317   -1.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3422    0.8798   -0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    1.6960   -0.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5807    2.7129    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    3.2138    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    2.3136    2.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1323    2.9805    3.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0112    4.0950    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172    3.5059    4.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    1.9336    3.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    1.0076    2.7203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3801   -0.3713    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -0.8612    3.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -1.8682    4.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9017   -3.7700   -4.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -4.7892   -5.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -5.9162   -5.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8588   -4.6632   -6.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -6.0508   -5.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -2.4160   -5.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -2.2745   -3.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.5733   -4.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -1.2294   -7.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    0.5927   -5.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    1.2988   -5.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.1563   -4.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.2338   -6.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -0.0651   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    2.5543   -4.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    2.0954   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    3.2089   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    3.3108   -2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    0.3307   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    2.1525   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    2.3224    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    3.5976   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    4.1907    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    3.3958    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    2.1188    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7834    4.3926    3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    4.9869    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    2.6989    5.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    4.2970    4.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    3.9014    5.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453    1.3489    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -0.3578    4.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -1.0217    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    1.1630    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -0.4778    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -0.7063    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -1.7011   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.4853   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.5912   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.3377   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    0.2583   -4.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.9202   -4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    1.1975   -3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 24  1  0
 24 23  1  0
 23 22  1  0
 16 15  1  0
  9  7  1  0
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  9 49  1  1
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 14 12  1  0
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 10 50  1  0
 10 51  1  0
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  7 45  1  6
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  1 40  1  0
 19 61  1  0
 19 62  1  0
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 13 54  1  0
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  8 46  1  0
  8 47  1  0
  8 48  1  0
  6 44  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 20 64  1  0
 20 65  1  0
 20 66  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       3.925  -5.202  -6.049  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.918  -4.323  -5.420  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.984  -3.038  -5.074  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.704  -2.573  -4.484  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.921  -1.489  -5.272  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.934  -1.803  -6.678  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.370  -0.019  -5.077  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.775   0.228  -5.658  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.290   0.502  -3.611  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.695   2.007  -3.514  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.891   2.630  -2.358  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.265   1.432  -1.649  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.342   0.880  -0.862  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.953   1.696  -0.723  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.581   2.713   0.377  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.764   3.214   1.204  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.132   2.314   2.389  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.132   2.981   3.381  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.011   4.095   2.795  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.417   3.506   4.628  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.024   1.934   3.805  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.139   1.008   2.720  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.380  -0.371   3.273  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.984  -0.861   3.480  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.670  -1.868   4.093  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.088  -0.073   2.816  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.771   0.958   2.063  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.829   0.506   0.600  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.478   0.341  -0.146  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.459  -0.186   0.714  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.676  -0.719  -1.264  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.485  -0.877  -2.228  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.069   0.473  -2.837  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.209   0.995  -3.754  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.902  -3.770  -4.461  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.578  -4.789  -5.056  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.149  -5.916  -5.226  0.00  0.00           O+0
HETATM   38  H   UNK     0       3.556  -5.588  -7.004  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.859  -4.663  -6.242  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.156  -6.051  -5.398  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.853  -2.416  -5.216  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.852  -2.275  -3.443  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.133  -1.573  -4.995  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.280  -1.229  -7.113  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.697   0.593  -5.694  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.962   1.299  -5.792  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.556  -0.156  -4.995  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.897  -0.234  -6.642  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.030  -0.065  -3.030  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.475   2.554  -4.438  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.771   2.095  -3.327  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.558   3.209  -1.710  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.128   3.311  -2.752  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.945   0.331  -0.151  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.750   2.152  -1.322  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.203   2.322   1.036  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.151   3.598  -0.109  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.467   4.191   1.608  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.626   3.396   0.553  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.198   2.119   2.935  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.548   3.756   1.902  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.783   4.393   3.514  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.432   4.987   2.538  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.880   2.699   5.139  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.704   4.297   4.377  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.136   3.901   5.354  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.945   1.349   2.063  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.922  -0.358   4.221  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.869  -1.022   2.542  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.490   1.163   0.021  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.321  -0.478   0.595  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.875  -0.706   1.431  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.850  -1.701  -0.804  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.579  -0.485  -1.841  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.779  -1.591  -3.001  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.354  -1.338  -1.694  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.458   0.258  -4.525  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.941   1.920  -4.273  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.135   1.198  -3.210  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3   36    1                                                  
CONECT    3    4    2   41                                                  
CONECT    4    5    3   35   42                                             
CONECT    5    7    4    6   43                                             
CONECT    6    5   44                                                       
CONECT    7    9    5    8   45                                             
CONECT    8    7   46   47   48                                             
CONECT    9    7   10   33   49                                             
CONECT   10   11    9   50   51                                             
CONECT   11   12   10   52   53                                             
CONECT   12   11   13   14   33                                             
CONECT   13   12   54                                                       
CONECT   14   29   12   15   55                                             
CONECT   15   16   14   56   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   27   16   60   18                                             
CONECT   18   19   21   17   20                                             
CONECT   19   18   61   62   63                                             
CONECT   20   18   64   65   66                                             
CONECT   21   22   18                                                       
CONECT   22   23   21   27   67                                             
CONECT   23   24   22   68   69                                             
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   17   28   22   26                                             
CONECT   28   29   27   70   71                                             
CONECT   29   14   28   31   30                                             
CONECT   30   29   72                                                       
CONECT   31   29   32   73   74                                             
CONECT   32   33   31   75   76                                             
CONECT   33    9   32   34   12                                             
CONECT   34   33   77   78   79                                             
CONECT   35   36    4                                                       
CONECT   36    2   35   37                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
    3.9253   -5.2016   -6.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -4.3231   -5.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -3.0384   -5.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -2.5726   -4.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9211   -1.4894   -5.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9338   -1.8025   -6.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.0187   -5.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7753    0.2281   -5.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.5018   -3.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6946    2.0069   -3.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    2.6300   -2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    1.4317   -1.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3422    0.8798   -0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    1.6960   -0.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2033    2.3224    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₈

Average Mass

518.6470 Da

Monoisotopic Mass

518.28797 Da

IUPAC Name

(1S,3R,7R,10S,13R,14R,17R,18R)-1,14-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icosan-5-one

Traditional Name

(1S,3R,7R,10S,13R,14R,17R,18R)-1,14-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icosan-5-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(O[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C(O[C@]5([H])C([H])([H])C(=O)O[C@]45C([H])([H])[C@@]3(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H42O8/c1-15-12-18(35-24(15)32)23(31)16(2)17-8-9-29(34)20-7-6-19-25(3,4)36-21-13-22(30)37-28(19,21)14-27(20,33)11-10-26(17,29)5/h12,16-21,23,31,33-34H,6-11,13-14H2,1-5H3/t16-,17-,18+,19+,20-,21-,23-,26-,27+,28-,29-/m1/s1

InChI Key

USCMKEFHNCTQDS-CSIMLLKPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Schisandra propinqua	LOTUS Database	35616633
Schisandra propinqua var. propinqua	JEOL database	Lei, C., et al, J. Nat. Prod. 71, 1228 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.5	ALOGPS
logP	2.19	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.25 m³·mol⁻¹	ChemAxon
Polarizability	56.66 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102395574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lei, C., et al. (2008). Lei, C., et al, J. Nat. Prod. 71, 1228 (2008). J. Nat. Prod..

Showing NP-Card for propindilactone E (NP0033931)

MOL for NP0033931 (propindilactone E)

3D MOL for NP0033931 (propindilactone E)

3D SDF for NP0033931 (propindilactone E)

3D-SDF for NP0033931 (propindilactone E)

PDB for NP0033931 (propindilactone E)

3D PDB for NP0033931 (propindilactone E)

SMILES for NP0033931 (propindilactone E)

INCHI for NP0033931 (propindilactone E)

Structure for NP0033931 (propindilactone E)

3D Structure for NP0033931 (propindilactone E)