NP-MRD: Showing NP-Card for Eupenifeldin (NP0022894)

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Record Information

Version

2.0

Created at

2021-01-06 08:03:08 UTC

Updated at

2022-09-30 14:02:44 UTC

NP-MRD ID

NP0022894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eupenifeldin

Provided By

NPAtlas

Description

Eupenifeldin is found in Eupenicillium brefeldianum ATCC 74184 and Penicillium. Eupenifeldin was first documented in 1993 (PMID: 8360103).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108113D          

 80 84  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.7484   -4.7992    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -3.6538    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -2.8480   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -2.4591   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -2.4641    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -3.2203    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.7581    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.2313    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    0.4725    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 10  2  2  0
 38 12  1  0
 40  9  1  0
 30 16  1  0
 28 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  8 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  1
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 20 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  1
 31 66  1  0
 31 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
M  END


  Mrv1652307042108113D          

 80 84  0  0  0  0            999 V2000
    4.9031    2.9045   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    1.7709   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916    1.9669    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2555    1.0193    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    1.5196    1.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135   -0.3726    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -1.0134    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.1291    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -0.6331    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629    0.6028   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    0.7372   -1.1091 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1391   -0.0239   -0.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1435    1.0484   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1115    0.6475    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3630    1.5253    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    0.5538   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2367    0.4530   -1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    1.8285   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    1.9476   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    3.2742    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    3.8442    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    5.0917    0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093    3.2245    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    4.0116    0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4750    1.9545   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745    0.8951   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092   -0.3766   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    0.8588   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -0.5138   -0.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2710   -0.4557    0.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7821   -1.7387    0.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3104   -2.8448   -0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5900   -3.3966   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -3.9881    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -2.7424   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -2.5096   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -2.3243    0.3279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4254   -1.0680    0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3215   -0.6227    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -1.5163    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    3.5856   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    2.6155   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    3.5208   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5827    2.9951    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    2.5045    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -2.1927    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    1.8290   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.4216   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -0.5394   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    1.6444   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267    1.7743    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -0.3198    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    1.1477    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    0.4984   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -0.4799   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    1.2515   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    3.9643    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2370    3.6179    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4994    1.7445   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2227   -0.1572   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656   -1.0363   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -0.8709   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.7600   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -1.1437    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.0649    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.6268    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -2.1740    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -3.3485   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -2.9583   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -4.4971   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -4.5243    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -4.7992    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -3.6538    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -2.8480   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -2.4591   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -2.4641    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -3.2203    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.7581    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.2313    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    0.4725    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 10  2  2  0  0  0  0
 38 12  1  0  0  0  0
 40  9  1  0  0  0  0
 30 16  1  0  0  0  0
 28 19  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
  5 45  1  0  0  0  0
  8 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  1  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 20 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  1  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2C(O[C@]3(C([H])([H])[H])C([H])([H])\C([H])=C([H])/C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]4([H])C([H])([H])C5=C(C([H])=C(O[H])C(=O)C([H])=C5O[C@@]4(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]3([H])C2([H])[H])C([H])([H])[H])=C([H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/b8-7-/t20-,21+,30-,32-,33-/m1/s1

> <INCHI_KEY>
BWTQHPFSWXJOGP-FPLPWBNLSA-N

> <FORMULA>
C33H40O7

> <MOLECULAR_WEIGHT>
548.676

> <EXACT_MASS>
548.277403628

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.4266327002963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4R,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.0^{4,14}.0^{6,12}.0^{22,28}]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.354790414333335

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.965887127839403

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.336315833171524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.02110498666426

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
160.99540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.0^{4,14}.0^{6,12}.0^{22,28}]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    4.9031    2.9045   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    1.7709   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916    1.9669    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2555    1.0193    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    1.5196    1.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135   -0.3726    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -1.0134    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.1291    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -0.6331    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629    0.6028   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    0.7372   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -0.0239   -0.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1435    1.0484   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.6475    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3630    1.5253    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    0.5538   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2367    0.4530   -1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    1.8285   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    1.9476   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    3.2742    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    3.8442    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    5.0917    0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093    3.2245    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    4.0116    0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4750    1.9545   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745    0.8951   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092   -0.3766   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6314   -0.5138   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -0.4557    0.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7821   -1.7387    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -2.8448   -0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5900   -3.3966   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -3.9881    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -2.7424   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -2.5096   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -2.3243    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -1.0680    0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3215   -0.6227    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -1.5163    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    3.5856   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    2.6155   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    3.5208   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5827    2.9951    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    2.5045    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -2.1927    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    1.8290   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.4216   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -0.5394   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    1.6444   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267    1.7743    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -0.3198    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    1.1477    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    0.4984   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -0.4799   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    1.2515   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    3.9643    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2370    3.6179    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4994    1.7445   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2227   -0.1572   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656   -1.0363   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -0.8709   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.7600   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -1.1437    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.0649    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.6268    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -2.1740    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -3.3485   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -2.9583   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -4.4971   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -4.5243    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -4.7992    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -3.6538    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -2.8480   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -2.4591   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -2.4641    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -3.2203    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.7581    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.2313    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    0.4725    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 10  2  2  0
 38 12  1  0
 40  9  1  0
 30 16  1  0
 28 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  8 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
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 14 52  1  1
 15 53  1  0
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 20 57  1  0
 24 58  1  0
 25 59  1  0
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 27 62  1  0
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 30 65  1  1
 31 66  1  0
 31 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       4.903   2.905  -1.112  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.290   1.771  -0.247  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.392   1.967   0.595  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.255   1.019   1.139  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.384   1.520   1.773  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.114  -0.373   1.117  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.148  -1.013   1.447  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.012  -1.129   0.789  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.832  -0.633   0.239  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.563   0.603  -0.316  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.340   0.737  -1.109  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.139  -0.024  -0.561  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.143   1.048  -0.182  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.112   0.648   0.428  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.363   1.525   1.520  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.359   0.554  -0.377  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.237   0.453  -1.857  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.035   1.829  -0.186  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.393   1.948  -0.159  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.739   3.274   0.111  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.985   3.844   0.203  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.048   5.092   0.441  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.209   3.224   0.066  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.316   4.012   0.408  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.475   1.954  -0.357  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.574   0.895  -0.530  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.209  -0.377  -0.940  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.216   0.859  -0.378  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.631  -0.514  -0.468  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.271  -0.456   0.244  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.782  -1.739   0.735  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.310  -2.845  -0.086  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.590  -3.397  -0.798  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.975  -3.988   0.898  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.361  -2.742  -1.143  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.921  -2.510  -0.970  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.529  -2.324   0.328  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.425  -1.068   0.428  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.321  -0.623   1.877  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.767  -1.516   0.251  0.00  0.00           O+0
HETATM   41  H   UNK     0       5.795   3.586  -1.175  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.721   2.615  -2.176  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.095   3.521  -0.673  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.583   2.995   0.845  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.527   2.505   1.813  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.023  -2.193   0.955  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.130   1.829  -1.214  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.611   0.422  -2.149  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.730  -0.539  -1.484  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.979   1.644  -1.129  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.727   1.774   0.454  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.043  -0.320   0.910  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.131   1.148   2.380  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.241   0.498  -2.287  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.715  -0.480  -2.287  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.806   1.252  -2.431  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.925   3.964   0.274  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.237   3.618   0.330  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.499   1.744  -0.585  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.223  -0.157  -1.379  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.366  -1.036  -0.078  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.649  -0.871  -1.772  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.575  -0.760  -1.513  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.287  -1.144   0.161  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.604   0.065   1.216  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.214  -1.627   1.718  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.741  -2.174   1.223  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.417  -3.349  -0.108  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.695  -2.958  -1.784  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.402  -4.497  -0.982  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.045  -4.524   0.580  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.748  -4.799   0.878  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.972  -3.654   1.944  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.612  -2.848  -2.227  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.625  -2.459  -1.836  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.943  -2.464   1.224  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.242  -3.220   0.413  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.303  -0.758   2.428  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.608  -1.231   2.472  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.132   0.473   1.965  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   45                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   46                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11    2                                                  
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   38   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   13   15   16   52                                             
CONECT   15   14   53                                                       
CONECT   16   14   17   18   30                                             
CONECT   17   16   54   55   56                                             
CONECT   18   16   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   57                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   58                                                       
CONECT   25   23   26   59                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   60   61   62                                             
CONECT   28   26   29   19                                                  
CONECT   29   28   30   63   64                                             
CONECT   30   29   31   16   65                                             
CONECT   31   30   32   66   67                                             
CONECT   32   31   33   34   35                                             
CONECT   33   32   68   69   70                                             
CONECT   34   32   71   72   73                                             
CONECT   35   32   36   74                                                  
CONECT   36   35   37   75                                                  
CONECT   37   36   38   76   77                                             
CONECT   38   37   39   40   12                                             
CONECT   39   38   78   79   80                                             
CONECT   40   38    9                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    8                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   20                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    4.9031    2.9045   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    1.7709   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916    1.9669    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2555    1.0193    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    1.5196    1.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135   -0.3726    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -1.0134    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.1291    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -0.6331    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629    0.6028   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    0.7372   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -0.0239   -0.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1435    1.0484   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.6475    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3630    1.5253    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    0.5538   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2367    0.4530   -1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    1.8285   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    1.9476   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    3.2742    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2093    3.2245    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    4.0116    0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2161    0.8588   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2710   -0.4557    0.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7821   -1.7387    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -2.8448   -0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5900   -3.3966   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -3.9881    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6110    0.4216   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -0.5394   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8061    1.2515   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    3.9643    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2370    3.6179    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4994    1.7445   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2227   -0.1572   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656   -1.0363   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -0.8709   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.7600   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -1.1437    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.0649    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.6268    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -2.1740    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -3.3485   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -2.9583   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7484   -4.7992    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -3.6538    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1322    0.4725    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₇

Average Mass

548.6760 Da

Monoisotopic Mass

548.27740 Da

IUPAC Name

(1R,3R,4R,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.0^{4,14}.0^{6,12}.0^{22,28}]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione

Traditional Name

(1R,3R,4R,17Z,20R)-3,9,25-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.0^{4,14}.0^{6,12}.0^{22,28}]nonacosa-6,9,11,17,22,25,27-heptaene-8,24-dione

CAS Registry Number

Not Available

SMILES

CC1=C2CC3CC(O)C4(C)OC5=CC(=O)C(O)=CC(C)=C5CC4CC(C)(C)\C=C/CC3(C)OC2=CC(=O)C(O)=C1

InChI Identifier

InChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/b8-7-

InChI Key

BWTQHPFSWXJOGP-FPLPWBNLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Ceearp			2022-10-06	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eupenicillium brefeldianum ATCC 74184	Fungi	KNApSAcK
Penicillium	NPAtlas	8360103

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropolones. Tropolones are compounds containing tropone ring with a hydroxyl group at ring position 2.

Kingdom

Organic compounds

Super Class

Hydrocarbon derivatives

Class

Tropones

Sub Class

Tropolones

Direct Parent

Tropolones

Alternative Parents

Substituents

Tropolone
Alkyl aryl ether
Cyclic ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.46	ALOGPS
logP	4.35	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.34	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	161 m³·mol⁻¹	ChemAxon
Polarizability	61.43 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA016468

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57437201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mayerl F, Gao Q, Huang S, Klohr SE, Matson JA, Gustavson DR, Pirnik DM, Berry RL, Fairchild C, Rose WC: Eupenifeldin, a novel cytotoxic bistropolone from Eupenicillium brefeldianum. J Antibiot (Tokyo). 1993 Jul;46(7):1082-8. doi: 10.7164/antibiotics.46.1082. [PubMed:8360103 ]

Showing NP-Card for Eupenifeldin (NP0022894)

MOL for NP0022894 (Eupenifeldin)

3D MOL for NP0022894 (Eupenifeldin)

3D SDF for NP0022894 (Eupenifeldin)

3D-SDF for NP0022894 (Eupenifeldin)

PDB for NP0022894 (Eupenifeldin)

3D PDB for NP0022894 (Eupenifeldin)

SMILES for NP0022894 (Eupenifeldin)

INCHI for NP0022894 (Eupenifeldin)

Structure for NP0022894 (Eupenifeldin)

3D Structure for NP0022894 (Eupenifeldin)