NP-MRD: Showing NP-Card for cucurbitacin F (NP0037873)

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Record Information

Version

2.0

Created at

2021-06-20 20:41:52 UTC

Updated at

2021-06-30 00:10:20 UTC

NP-MRD ID

NP0037873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cucurbitacin F

Provided By

JEOL Database JEOL Logo

Description

cucurbitacin F is found in Begonia nantoensis, Brandegea bigelovii, Crinodendron hookerianum, Cucumis angolensis, Datisca glomerata, Elaeocarpus dolichostylus, Elaeocarpus mastersii, Hemsleya ellipsoidea, Hemsleya gigantha, Momordica charantia , Physocarpus capitatus and Physocarpus opulifolius. It was first documented in 2008 (maloney, K. N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122413D          

 83 86  0  0  0  0            999 V2000
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   -5.4018   -1.4787    6.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    1.0258    3.3960   -5.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    2.6467   -4.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    5.0024   -4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    2.9139   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    3.7820   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    4.3266   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    3.1316   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    1.7899   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.5204   -3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.0532   -4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -0.8934   -4.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -1.5582   -3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    1.6275    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    0.7683   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.8309   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -2.7263    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.6622    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
  7  8  2  0
 16 15  1  0
 15 13  1  0
 12 36  1  0
 31 22  1  0
 36 37  1  6
 23 24  1  0
 31 32  1  6
 12 13  1  0
 22 63  1  1
 31 18  1  0
 26 28  1  0
 28 21  1  0
 13 14  1  0
  7  9  1  0
 12  9  1  0
 22 21  1  0
 12 51  1  6
 23 22  1  0
  9 10  1  0
 31 33  1  0
 26 27  1  0
 18 16  1  0
 28 29  1  1
 36 35  1  0
 28 30  1  0
 35 33  1  0
 33 34  2  0
  9 11  1  6
 16 17  1  1
  6  5  2  0
  7  6  1  0
  5  2  1  0
 18 59  1  6
  2  1  1  0
 21 20  2  0
  2  3  1  0
 24 26  1  0
  2  4  1  6
 36 16  1  0
 24 25  1  0
  6 46  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  1
 20 62  1  0
 19 60  1  0
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 35 79  1  0
 35 80  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 26 68  1  6
 15 54  1  0
 15 55  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 13 52  1  1
 14 53  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 11 50  1  0
  5 45  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
 25 67  1  0
M  END


  Mrv1652306202122413D          

 83 86  0  0  0  0            999 V2000
   -5.9463   -0.6036    7.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -1.4787    6.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3681   -2.9493    6.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753   -1.3526    5.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -1.0195    5.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -0.5809    4.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -0.1544    4.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -0.3381    5.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.4512    2.9508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0109    1.6642    3.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.9476    2.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.7147    2.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1451   -1.5360    2.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6541   -0.8954    3.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.7906    1.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3504   -0.6345    0.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1502    0.6014    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.9123   -1.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1158   -1.1627   -1.5730 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8949    0.0536   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    1.2453   -2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.4317   -2.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5366    2.1486   -3.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2915    3.4638   -3.8964 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9904    4.0823   -5.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    3.2375   -3.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4566    4.5085   -3.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    2.5130   -2.5151 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0852    3.4356   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    2.2174   -2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.1283   -2.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400   -0.6307   -3.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    0.6092   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    1.0118   -2.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.6939   -0.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2041   -0.5471    0.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0028   -1.7620   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137    0.4450    7.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628   -0.9087    7.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -0.6561    8.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -3.3039    6.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -3.1135    7.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -3.5846    5.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548   -1.6631    5.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -1.0592    6.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618   -0.5289    3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    2.1804    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    1.4256    3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    2.4058    3.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    1.7251    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.4448    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -2.5004    2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.8890    4.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -2.7582    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -1.8224    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    0.7864    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.4602    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.5290    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -1.8891   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -1.8667   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -1.6599   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -0.0802   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    2.1428   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.5120   -4.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    2.3557   -3.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    4.1784   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    3.3960   -5.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    2.6467   -4.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    5.0024   -4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    2.9139   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    3.7820   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    4.3266   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    3.1316   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    1.7899   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.5204   -3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.0532   -4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -0.8934   -4.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -1.5582   -3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    1.6275    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    0.7683   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.8309   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -2.7263    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.6622    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
  7  8  2  0  0  0  0
 16 15  1  0  0  0  0
 15 13  1  0  0  0  0
 12 36  1  0  0  0  0
 31 22  1  0  0  0  0
 36 37  1  6  0  0  0
 23 24  1  0  0  0  0
 31 32  1  6  0  0  0
 12 13  1  0  0  0  0
 22 63  1  1  0  0  0
 31 18  1  0  0  0  0
 26 28  1  0  0  0  0
 28 21  1  0  0  0  0
 13 14  1  0  0  0  0
  7  9  1  0  0  0  0
 12  9  1  0  0  0  0
 22 21  1  0  0  0  0
 12 51  1  6  0  0  0
 23 22  1  0  0  0  0
  9 10  1  0  0  0  0
 31 33  1  0  0  0  0
 26 27  1  0  0  0  0
 18 16  1  0  0  0  0
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 36 35  1  0  0  0  0
 28 30  1  0  0  0  0
 35 33  1  0  0  0  0
 33 34  2  0  0  0  0
  9 11  1  6  0  0  0
 16 17  1  1  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  2  1  0  0  0  0
 18 59  1  6  0  0  0
  2  1  1  0  0  0  0
 21 20  2  0  0  0  0
  2  3  1  0  0  0  0
 24 26  1  0  0  0  0
  2  4  1  6  0  0  0
 36 16  1  0  0  0  0
 24 25  1  0  0  0  0
  6 46  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  1  0  0  0
 20 62  1  0  0  0  0
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 19 61  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 26 68  1  6  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 13 52  1  1  0  0  0
 14 53  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 11 50  1  0  0  0  0
  5 45  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
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
 25 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C(=O)C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])[C@@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23-,24-,27+,28-,29+,30+/m1/s1

> <INCHI_KEY>
AOHIGMQGPFTKQX-ZHFWDHFZSA-N

> <FORMULA>
C30H46O7

> <MOLECULAR_WEIGHT>
518.691

> <EXACT_MASS>
518.324353821

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.8845386922313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,10S,11S,13R,14S,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5,13-trihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.9245941969999998

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.633321175594034

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.850084558575666

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8062198825595894

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
142.5834

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,10S,11S,13R,14S,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5,13-trihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -5.9463   -0.6036    7.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -1.4787    6.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3681   -2.9493    6.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753   -1.3526    5.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -1.0195    5.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -0.5809    4.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -0.1544    4.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -0.3381    5.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.4512    2.9508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0109    1.6642    3.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.9476    2.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.7147    2.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0852    3.4356   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    2.2174   -2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2400   -0.6307   -3.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    0.6092   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    1.0118   -2.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.6939   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.5471    0.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0028   -1.7620   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137    0.4450    7.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628   -0.9087    7.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -0.6561    8.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -3.3039    6.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -3.1135    7.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -3.5846    5.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548   -1.6631    5.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -1.0592    6.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618   -0.5289    3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    2.1804    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    1.4256    3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    2.4058    3.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    1.7251    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.4448    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -2.5004    2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.8890    4.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -2.7582    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -1.8224    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    0.7864    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.4602    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.5290    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -1.8891   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -1.8667   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -1.6599   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -0.0802   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    2.1428   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.5120   -4.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    2.3557   -3.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    4.1784   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    3.3960   -5.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    2.6467   -4.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    5.0024   -4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    2.9139   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    3.7820   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    4.3266   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    3.1316   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    1.7899   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.5204   -3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.0532   -4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -0.8934   -4.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -1.5582   -3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    1.6275    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    0.7683   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.8309   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -2.7263    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.6622    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
  7  8  2  0
 16 15  1  0
 15 13  1  0
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 12  9  1  0
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 28 30  1  0
 35 33  1  0
 33 34  2  0
  9 11  1  6
 16 17  1  1
  6  5  2  0
  7  6  1  0
  5  2  1  0
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  2  1  1  0
 21 20  2  0
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 32 76  1  0
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 32 78  1  0
 13 52  1  1
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 29 72  1  0
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 30 74  1  0
 30 75  1  0
 11 50  1  0
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  1 38  1  0
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  3 43  1  0
  4 44  1  0
 25 67  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      -5.946  -0.604   7.360  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.402  -1.479   6.230  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.368  -2.949   6.649  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.275  -1.353   5.108  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.019  -1.020   5.837  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.654  -0.581   4.621  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.248  -0.154   4.350  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.370  -0.338   5.197  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.918   0.451   2.951  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.011   1.664   3.158  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.113   0.948   2.329  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.394  -0.715   2.064  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.145  -1.536   2.519  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.654  -0.895   3.496  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.709  -1.791   1.256  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.350  -0.635   0.294  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.150   0.601   0.783  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.638  -0.912  -1.219  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.116  -1.163  -1.573  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.895   0.054  -1.953  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.371   1.245  -2.295  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.854   1.432  -2.422  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.537   2.149  -3.757  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.292   3.464  -3.896  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.990   4.082  -5.156  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.806   3.237  -3.819  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.457   4.508  -3.958  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.243   2.513  -2.515  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.085   3.436  -1.282  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.761   2.217  -2.641  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.017   0.128  -2.208  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.240  -0.631  -3.549  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.415   0.609  -1.718  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.264   1.012  -2.521  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.719   0.694  -0.222  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.204  -0.547   0.505  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.003  -1.762  -0.112  0.00  0.00           C+0
HETATM   38  H   UNK     0      -6.014   0.445   7.047  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.963  -0.909   7.635  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.318  -0.656   8.256  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.372  -3.304   6.911  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.711  -3.114   7.511  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.022  -3.585   5.825  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.155  -1.663   5.383  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.271  -1.059   6.629  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.362  -0.529   3.802  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.799   2.180   2.219  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.070   1.426   3.658  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.514   2.406   3.792  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.421   1.725   2.829  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.214  -1.445   2.162  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.451  -2.500   2.942  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.161  -0.889   4.345  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.446  -2.758   0.815  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.780  -1.822   1.488  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.042   0.786   1.848  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.226   0.460   0.638  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.864   1.529   0.293  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.175  -1.889  -1.413  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.177  -1.867  -2.413  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.621  -1.660  -0.738  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.971  -0.080  -1.873  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.562   2.143  -1.641  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.795   1.512  -4.613  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.536   2.356  -3.847  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.968   4.178  -3.132  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.026   3.396  -5.846  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.118   2.647  -4.691  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.929   5.002  -4.617  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.378   2.914  -0.363  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.057   3.782  -1.144  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.718   4.327  -1.364  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.332   3.132  -2.840  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.171   1.790  -1.719  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.964   1.520  -3.462  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.828  -0.053  -4.269  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.708  -0.893  -4.029  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.802  -1.558  -3.388  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.297   1.628   0.153  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.808   0.768  -0.123  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.938  -1.831  -1.200  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.678  -2.726   0.292  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.072  -1.662   0.119  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   41   42   43                                             
CONECT    4    2   44                                                       
CONECT    5    6    2   45                                                  
CONECT    6    5    7   46                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7                                                            
CONECT    9    7   12   10   11                                             
CONECT   10    9   47   48   49                                             
CONECT   11    9   50                                                       
CONECT   12   36   13    9   51                                             
CONECT   13   15   12   14   52                                             
CONECT   14   13   53                                                       
CONECT   15   16   13   54   55                                             
CONECT   16   15   18   17   36                                             
CONECT   17   16   56   57   58                                             
CONECT   18   19   31   16   59                                             
CONECT   19   20   18   60   61                                             
CONECT   20   19   21   62                                                  
CONECT   21   28   22   20                                                  
CONECT   22   31   63   21   23                                             
CONECT   23   24   22   64   65                                             
CONECT   24   23   26   25   66                                             
CONECT   25   24   67                                                       
CONECT   26   28   27   24   68                                             
CONECT   27   26   69                                                       
CONECT   28   26   21   29   30                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   73   74   75                                             
CONECT   31   22   32   18   33                                             
CONECT   32   31   76   77   78                                             
CONECT   33   31   35   34                                                  
CONECT   34   33                                                            
CONECT   35   36   33   79   80                                             
CONECT   36   12   37   35   16                                             
CONECT   37   36   81   82   83                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₇

Average Mass

518.6910 Da

Monoisotopic Mass

518.32435 Da

IUPAC Name

(1R,2R,4S,5S,10S,11S,13R,14S,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5,13-trihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

Traditional Name

(1R,2R,4S,5S,10S,11S,13R,14S,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5,13-trihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C(=O)C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])[C@@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23-,24-,27+,28-,29+,30+/m1/s1

InChI Key

AOHIGMQGPFTKQX-ZHFWDHFZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Begonia nantoensis	Plant	KNApSAcK
Brandegea bigelovii	Plant	KNApSAcK
Crinodendron hookerianum	Plant	KNApSAcK
Cucumis angolensis	Plant	KNApSAcK
Datisca glomerata	LOTUS Database	35616633
Elaeocarpus dolichostylus	LOTUS Database	35616633
Elaeocarpus mastersii	Plant	KNApSAcK
Hemsleya ellipsoidea	LOTUS Database	35616633
Hemsleya gigantha	LOTUS Database	35616633
Momordica charantia	Plant	KNApSAcK
Physocarpus capitatus	JEOL database	maloney, K. N., et al, J. Nat. Prod., 71, 1927 (2008)
Physocarpus opulifolius	Plant	KNApSAcK

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	2.71	ALOGPS
logP	1.92	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.58 m³·mol⁻¹	ChemAxon
Polarizability	57.88 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

maloney, K. N., et al. (2008). maloney, K. N., et al, J. Nat. Prod., 71, 1927 (2008). J. Nat. Prod..

Showing NP-Card for cucurbitacin F (NP0037873)

MOL for NP0037873 (cucurbitacin F)

3D MOL for NP0037873 (cucurbitacin F)

3D SDF for NP0037873 (cucurbitacin F)

3D-SDF for NP0037873 (cucurbitacin F)

PDB for NP0037873 (cucurbitacin F)

3D PDB for NP0037873 (cucurbitacin F)

SMILES for NP0037873 (cucurbitacin F)

INCHI for NP0037873 (cucurbitacin F)

Structure for NP0037873 (cucurbitacin F)

3D Structure for NP0037873 (cucurbitacin F)