Showing NP-Card for Cucurbitacin B oleyl ester (NP0005587)

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Record Information
Version2.0
Created at2020-12-09 02:48:07 UTC
Updated at2021-07-15 16:52:26 UTC
NP-MRD IDNP0005587
Secondary Accession NumbersNone
Natural Product Identification
Common NameCucurbitacin B oleyl ester
Provided ByNPAtlasNPAtlas Logo
Description Cucurbitacin B oleyl ester is found in Leucopaxillus gentianeus. Based on a literature review very few articles have been published on Cucurbitacin B oleyl ester.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005587 (Cucurbitacin B oleyl ester)

  Mrv1652307012118033D          

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 55134  1  0  0  0  0
 58135  1  0  0  0  0
 58136  1  0  0  0  0
 58137  1  0  0  0  0
M  END
Download

3D MOL for NP0005587 (Cucurbitacin B oleyl ester)

     RDKit          3D

137140  0  0  0  0  0  0  0  0999 V2000
   13.8752    0.5684    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    0.3604    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448   -0.7572    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6697   -0.9974   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -2.0597   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863   -2.0435   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040   -2.0664    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -2.1099    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272   -0.9044    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -0.8451    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -2.0721   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -2.2532   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.3488   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    0.1059   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    0.3517    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.8328    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    2.6511    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    2.3551    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    3.0440    1.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    1.3878    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    1.1540    0.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7332   -0.1578    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0023   -4.2034    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4062   -5.5131   -0.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3384    8.1542   -0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2119    1.6317    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7605   -1.6336    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5777   -1.1677   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1731   -3.0794   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5410   -2.1986   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965   -2.9508   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005587 (Cucurbitacin B oleyl ester)

  Mrv1652307012118033D          

137140  0  0  0  0            999 V2000
   13.8752    0.5684    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    0.3604    0.6967 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2448   -0.7572    0.8079 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6697   -0.9974   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6810   -2.0597   -0.7018 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3863   -2.0435   -0.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3040   -2.0664    1.4449 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7758   -2.1099    1.7841 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2272   -0.9044    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -0.8451    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -2.0721   -0.2790 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2123   -2.2532   -0.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2688   -1.3488   -0.7694 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2820    0.1059   -0.4841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0348    0.3517    0.9851 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0826    1.8328    1.3087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1066    2.6511    0.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6943    2.3551    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)C(C2=C([H])C([H])([H])[C@@]3([H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])([C@@](O[H])(C(=O)C(\[H])=C(/[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C(=O)[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H78O9/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(55)58-38-32-47(7)39-28-27-35-36(31-37(52)44(56)46(35,5)6)49(39,9)41(54)33-48(47,8)43(38)50(10,57)40(53)29-30-45(3,4)59-34(2)51/h18-19,27,29-30,36-39,43,52,57H,11-17,20-26,28,31-33H2,1-10H3/b19-18-,30-29+/t36-,37+,38-,39+,43+,47+,48-,49+,50+/m1/s1

> <INCHI_KEY>
OBAIMZMTBKKNFQ-ZAGVHFGVSA-N

> <FORMULA>
C50H78O9

> <MOLECULAR_WEIGHT>
823.165

> <EXACT_MASS>
822.564584092

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.24194947184438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,10S,11S,13R,14R,15R)-14-[(2R,4E)-6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
7.59

> <JCHEM_LOGP>
10.581354575000008

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.503662641448578

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.80596698849564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.515079613120241

> <JCHEM_POLAR_SURFACE_AREA>
144.27

> <JCHEM_REFRACTIVITY>
234.9533000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,10S,11S,13R,14R,15R)-14-[(2R,4E)-6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005587 (Cucurbitacin B oleyl ester)

     RDKit          3D

137140  0  0  0  0  0  0  0  0999 V2000
   13.8752    0.5684    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    0.3604    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448   -0.7572    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6697   -0.9974   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -2.0597   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863   -2.0435   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040   -2.0664    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -2.1099    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272   -0.9044    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -0.8451    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -2.0721   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -2.2532   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.3488   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    0.1059   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    0.3517    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.8328    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    2.6511    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    2.3551    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    3.0440    1.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    1.3878    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    1.1540    0.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7332   -0.1578    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -0.8275    0.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9937   -1.5384   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -1.7377    0.8524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0317   -2.8632    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -3.7707    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -4.2034    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -3.7028   -0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7438   -4.2101   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4062   -5.5131   -0.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5251   -5.6994   -1.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8259   -5.6085    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8914   -6.1479    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475   -5.0959    1.6788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9418   -4.4582    2.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -6.3323    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -2.1872   -0.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2059   -1.8969    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677   -1.5124   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -2.0641   -2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -0.0855   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    0.4068   -0.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2093    1.1631    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    1.1853   -0.8867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5252    2.4670   -1.5640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1442    3.0023   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    2.2611   -2.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    3.5797   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    3.8877    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    4.3617   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728    5.3767   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409    6.1659   -1.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8359    5.2990   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587    6.8383   -2.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3105    7.0998   -0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846    8.1198   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    9.1099    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384    8.1542   -0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2119    1.6317    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971    0.3158    2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7666   -0.0865    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8259    1.2800    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104   -0.0218    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4959   -0.3182    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7605   -1.6336    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5777   -1.1677   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2108   -0.0221   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1731   -3.0794   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5410   -2.1986   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965   -2.9508   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7939   -1.1226   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -1.1381    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042   -2.9238    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -3.0738    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834   -2.0414    2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6468    0.0557    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932    0.1623   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2487   -2.9990    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -2.0527   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -3.3112   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -2.3179    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -1.5405   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -1.7252   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    0.5189   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    0.6939   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -0.1396    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -0.1068    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    2.1870    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    1.9363    2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    2.4915   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    3.7206    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1544   -0.0120    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -0.8055    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -1.2391   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -1.4183   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1616   -4.0764    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -4.0901   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5741   -3.4910   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -4.3728   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462   -6.3990   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005587 (Cucurbitacin B oleyl ester)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      13.875   0.568   2.073  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.324   0.360   0.697  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.245  -0.757   0.808  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.670  -0.997  -0.549  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.681  -2.060  -0.702  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.386  -2.043  -0.037  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.304  -2.066   1.445  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.776  -2.110   1.784  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.227  -0.904   1.174  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.275  -0.845   0.236  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.674  -2.072  -0.279  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.212  -2.253  -0.090  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.269  -1.349  -0.769  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.282   0.106  -0.484  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.035   0.352   0.985  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.083   1.833   1.309  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.107   2.651   0.553  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.694   2.355   0.731  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.012   3.044   1.544  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.058   1.388   0.115  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.410   1.154   0.303  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.733  -0.158   1.036  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.754  -0.828   0.145  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.994  -1.538  -0.914  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.703  -1.738   0.852  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.032  -2.863   1.578  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.100  -3.771   2.091  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.002  -4.203   1.196  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.793  -3.703  -0.187  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.744  -4.210  -1.195  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.406  -5.513  -0.850  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.525  -5.699  -1.667  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.826  -5.609   0.549  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.891  -6.148   0.802  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.048  -5.096   1.679  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.942  -4.458   2.736  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.454  -6.332   2.378  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.813  -2.187  -0.070  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.206  -1.897   0.519  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.768  -1.512  -1.368  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.037  -2.064  -2.442  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.384  -0.086  -1.471  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.480   0.407  -0.388  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.209   1.163   0.630  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.283   1.185  -0.887  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.525   2.467  -1.564  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.144   3.002  -2.042  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.183   2.261  -2.808  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.100   3.580  -0.832  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.727   3.888   0.317  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.147   4.362  -1.467  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.673   5.377  -0.819  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.741   6.166  -1.487  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.836   5.299  -2.068  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.059   6.838  -2.681  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.311   7.100  -0.624  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.585   8.120  -0.007  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.207   9.110   0.911  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.338   8.154  -0.281  0.00  0.00           O+0
HETATM   60  H   UNK     0      14.212   1.632   2.217  0.00  0.00           H+0
HETATM   61  H   UNK     0      13.097   0.316   2.821  0.00  0.00           H+0
HETATM   62  H   UNK     0      14.767  -0.087   2.206  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.826   1.280   0.351  0.00  0.00           H+0
HETATM   64  H   UNK     0      14.110  -0.022   0.047  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.496  -0.318   1.499  0.00  0.00           H+0
HETATM   66  H   UNK     0      12.761  -1.634   1.203  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.578  -1.168  -1.234  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.211  -0.022  -0.912  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.173  -3.079  -0.432  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.541  -2.199  -1.847  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.797  -2.951  -0.398  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.794  -1.123  -0.368  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.620  -1.138   1.953  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.804  -2.924   1.901  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.418  -3.074   1.485  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.783  -2.041   2.912  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.647   0.056   1.529  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.993   0.162  -0.132  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.249  -2.999   0.005  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.858  -2.053  -1.428  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.981  -3.311  -0.431  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.952  -2.318   1.017  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.359  -1.541  -1.895  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.215  -1.725  -0.570  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.350   0.519  -1.049  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.084   0.694  -0.892  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.829  -0.140   1.561  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.069  -0.107   1.266  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.108   2.187   1.017  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.983   1.936   2.411  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.336   2.491  -0.547  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.367   3.721   0.714  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.736   1.940   1.013  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.154  -0.012   2.026  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.830  -0.806   1.102  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.896  -1.239  -0.933  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.410  -1.418  -1.959  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.918  -2.639  -0.800  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.233  -1.177   1.687  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.539  -2.427   2.477  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.262  -3.401   1.034  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.162  -4.076   3.130  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.771  -4.090  -0.471  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.574  -3.491  -1.446  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.211  -4.373  -2.153  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.746  -6.399  -1.061  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.751  -4.834  -2.111  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.383  -3.594   3.146  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.264  -5.184   3.507  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.830  -4.039   2.198  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.250  -6.061   3.414  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.313  -7.057   2.407  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.610  -6.705   1.792  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.906  -2.714   0.409  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.592  -0.912   0.143  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.024  -1.755   1.604  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.808   0.050  -2.435  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.291   0.569  -1.626  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.641   1.584   1.472  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.046   0.636   1.135  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.722   2.021   0.132  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.886   0.528  -1.726  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.451   2.184  -2.209  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.272   3.561  -2.988  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.763   3.773  -1.317  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.023   3.068  -3.340  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.522   4.150  -2.462  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.348   5.648   0.180  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.614   6.025  -2.436  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.314   4.640  -1.347  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.458   4.775  -2.974  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.045   7.119  -2.355  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.687   7.686  -2.983  0.00  0.00           H+0
HETATM  134  H   UNK     0      -5.023   6.070  -3.483  0.00  0.00           H+0
HETATM  135  H   UNK     0      -6.477  10.010   0.298  0.00  0.00           H+0
HETATM  136  H   UNK     0      -5.458   9.432   1.652  0.00  0.00           H+0
HETATM  137  H   UNK     0      -7.113   8.694   1.372  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4   65   66                                             
CONECT    4    3    5   67   68                                             
CONECT    5    4    6   69   70                                             
CONECT    6    5    7   71   72                                             
CONECT    7    6    8   73   74                                             
CONECT    8    7    9   75   76                                             
CONECT    9    8   10   77                                                  
CONECT   10    9   11   78                                                  
CONECT   11   10   12   79   80                                             
CONECT   12   11   13   81   82                                             
CONECT   13   12   14   83   84                                             
CONECT   14   13   15   85   86                                             
CONECT   15   14   16   87   88                                             
CONECT   16   15   17   89   90                                             
CONECT   17   16   18   91   92                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   45   93                                             
CONECT   22   21   23   94   95                                             
CONECT   23   22   24   25   43                                             
CONECT   24   23   96   97   98                                             
CONECT   25   23   26   38   99                                             
CONECT   26   25   27  100  101                                             
CONECT   27   26   28  102                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   38  103                                             
CONECT   30   29   31  104  105                                             
CONECT   31   30   32   33  106                                             
CONECT   32   31  107                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   28                                             
CONECT   36   35  108  109  110                                             
CONECT   37   35  111  112  113                                             
CONECT   38   29   39   40   25                                             
CONECT   39   38  114  115  116                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  117  118                                             
CONECT   43   42   44   45   23                                             
CONECT   44   43  119  120  121                                             
CONECT   45   43   46   21  122                                             
CONECT   46   45   47   48   49                                             
CONECT   47   46  123  124  125                                             
CONECT   48   46  126                                                       
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  127                                                  
CONECT   52   51   53  128                                                  
CONECT   53   52   54   55   56                                             
CONECT   54   53  129  130  131                                             
CONECT   55   53  132  133  134                                             
CONECT   56   53   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57  135  136  137                                             
CONECT   59   57                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   15                                                            
CONECT   88   15                                                            
CONECT   89   16                                                            
CONECT   90   16                                                            
CONECT   91   17                                                            
CONECT   92   17                                                            
CONECT   93   21                                                            
CONECT   94   22                                                            
CONECT   95   22                                                            
CONECT   96   24                                                            
CONECT   97   24                                                            
CONECT   98   24                                                            
CONECT   99   25                                                            
CONECT  100   26                                                            
CONECT  101   26                                                            
CONECT  102   27                                                            
CONECT  103   29                                                            
CONECT  104   30                                                            
CONECT  105   30                                                            
CONECT  106   31                                                            
CONECT  107   32                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   37                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   39                                                            
CONECT  115   39                                                            
CONECT  116   39                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   44                                                            
CONECT  120   44                                                            
CONECT  121   44                                                            
CONECT  122   45                                                            
CONECT  123   47                                                            
CONECT  124   47                                                            
CONECT  125   47                                                            
CONECT  126   48                                                            
CONECT  127   51                                                            
CONECT  128   52                                                            
CONECT  129   54                                                            
CONECT  130   54                                                            
CONECT  131   54                                                            
CONECT  132   55                                                            
CONECT  133   55                                                            
CONECT  134   55                                                            
CONECT  135   58                                                            
CONECT  136   58                                                            
CONECT  137   58                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  280    0
END
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3D PDB for NP0005587 (Cucurbitacin B oleyl ester)

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SMILES for NP0005587 (Cucurbitacin B oleyl ester)
[H]O[C@]1([H])C(=O)C(C2=C([H])C([H])([H])[C@@]3([H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])([C@@](O[H])(C(=O)C(\[H])=C(/[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C(=O)[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0005587 (Cucurbitacin B oleyl ester)
InChI=1S/C50H78O9/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(55)58-38-32-47(7)39-28-27-35-36(31-37(52)44(56)46(35,5)6)49(39,9)41(54)33-48(47,8)43(38)50(10,57)40(53)29-30-45(3,4)59-34(2)51/h18-19,27,29-30,36-39,43,52,57H,11-17,20-26,28,31-33H2,1-10H3/b19-18-,30-29+/t36-,37+,38-,39+,43+,47+,48-,49+,50+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(1R,2R,4S,10S,11S,13R,15R)-14-[(4E)-6-(Acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl (9Z)-octadec-9-enoic acidGenerator
Chemical FormulaC50H78O9
Average Mass823.1650 Da
Monoisotopic Mass822.56458 Da
IUPAC Name(1R,2R,4S,10S,11S,13R,14R,15R)-14-[(2R,4E)-6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl (9Z)-octadec-9-enoate
Traditional Name(1R,2R,4S,10S,11S,13R,14R,15R)-14-[(2R,4E)-6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)C1C(C)(O)C(=O)\C=C\C(C)(C)OC(C)=O
InChI Identifier
InChI=1S/C50H78O9/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(55)58-38-32-47(7)39-28-27-35-36(31-37(52)44(56)46(35,5)6)49(39,9)41(54)33-48(47,8)43(38)50(10,57)40(53)29-30-45(3,4)59-34(2)51/h18-19,27,29-30,36-39,43,52,57H,11-17,20-26,28,31-33H2,1-10H3/b19-18-,30-29+/t36-,37+,38-,39+,43?,47+,48-,49+,50?/m1/s1
InChI KeyOBAIMZMTBKKNFQ-ZAGVHFGVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Leucopaxillus gentianeusNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.59ALOGPS
logP10.58ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)12.81ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area144.27 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity234.95 m³·mol⁻¹ChemAxon
Polarizability97.24 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002873  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436570  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583895  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References