Showing NP-Card for Cucurbitacin B linoleyl ester (NP0005586)

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Record Information
Version2.0
Created at2020-12-09 02:48:04 UTC
Updated at2021-07-15 16:52:26 UTC
NP-MRD IDNP0005586
Secondary Accession NumbersNone
Natural Product Identification
Common NameCucurbitacin B linoleyl ester
Provided ByNPAtlasNPAtlas Logo
Description Cucurbitacin B linoleyl ester is found in Leucopaxillus gentianeus. Based on a literature review very few articles have been published on Cucurbitacin B linoleyl ester.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005586 (Cucurbitacin B linoleyl ester)

  Mrv1652307012118033D          

135138  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0005586 (Cucurbitacin B linoleyl ester)

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
   10.8448    0.8094   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0910    0.0449   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851   -0.6376   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7324    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534   -1.7747    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393   -1.5337   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -0.6777   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    0.2446    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084    1.6859   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    2.3853   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    1.8630   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    2.5901    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    4.0478    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    4.3721   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    3.7891   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    4.1079   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    3.5714   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    2.0945   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    1.3767   -1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    1.3861   -0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    0.0031   -0.5650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4162   -0.6752   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.6730   -1.0195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6717   -0.9748   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -2.9695   -1.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1902   -2.8786   -3.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624   -3.3855   -3.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155   -4.1824   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -4.6485   -1.0258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2560   -6.1803   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7168   -6.6033   -0.8468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7275   -7.9926   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007   -6.0566   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1365   -6.7682   -2.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4455   -4.5854   -2.1671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1297   -4.1318   -3.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2068   -4.0062   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -4.1874   -1.0084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9645   -5.3826   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -4.0827    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -5.0688    1.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -2.7443    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -1.8534    0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3382   -2.6395   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.5556    0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8469    0.3516    1.6353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2893   -0.3136    2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    0.9648    1.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    1.4670    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.2285    2.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    2.8358    2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    3.8219    2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    5.2298    2.7954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3294    5.3943    1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    5.4594    4.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    6.1236    2.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    7.4961    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    8.4568    2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    7.9758    2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.3298   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946    1.8392   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719    0.9684   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511    0.7649   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406   -0.7075   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    0.2279    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1868   -0.9320    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6289   -2.1705    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5563   -2.6613   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450   -1.0675    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5050   -2.8305    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683   -2.1764   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -0.6392   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643    0.2413    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764   -0.0660    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    2.2213   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217    3.4493   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    2.0937   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    0.7903    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    2.4975    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    2.0759    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    4.4734    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    4.5768    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    4.0188   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    5.4763   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.6959    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    4.1071    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    3.7900   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    5.2321   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    3.9613   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    4.0391   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -0.3565   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    0.1504   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -1.1423   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542   -1.0992   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    0.1018   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -1.3906   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -3.1185   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6707   -3.4983   -3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3092   -5.6357   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -5.1148   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -2.9067    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -2.5407    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005586 (Cucurbitacin B linoleyl ester)

  Mrv1652307012118033D          

135138  0  0  0  0            999 V2000
   10.8448    0.8094   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0910    0.0449   -1.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0851   -0.6376   -0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -1.7324    0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7534   -1.7747    0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9393   -1.5337   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -0.6777   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    0.2446    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5084    1.6859   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    2.3853   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    1.8630   -0.0279 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4620    2.5901    1.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2644    4.0478    0.9047 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3530    4.3721   -0.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9566    3.7891   -0.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0389    4.1079   -1.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3566    3.5714   -0.9816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3953    2.0945   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    1.3767   -1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    1.3861   -0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    0.0031   -0.5650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4162   -0.6752   -1.6632 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6717   -0.9748   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005586

> <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])=C(\[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/C50H76O9/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/h15-16,18-19,27,29-30,36-39,43,52,57H,11-14,17,20-26,28,31-33H2,1-10H3/b16-15-,19-18-,30-29+/t36-,37+,38-,39+,43-,47+,48-,49+,50-/m1/s1

> <INCHI_KEY>
OSJDDAGOQYPSIQ-MZNKEGJMSA-N

> <FORMULA>
C50H76O9

> <MOLECULAR_WEIGHT>
821.149

> <EXACT_MASS>
820.548934027

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.37869288053545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,10S,11S,13R,14S,15R)-14-[(2S,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,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
10.219432918333336

> <ALOGPS_LOGS>
-7.01

> <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>
236.06990000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,10S,11S,13R,14S,15R)-14-[(2S,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,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005586 (Cucurbitacin B linoleyl ester)

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
   10.8448    0.8094   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0910    0.0449   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851   -0.6376   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7324    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534   -1.7747    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393   -1.5337   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -0.6777   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    0.2446    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084    1.6859   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    2.3853   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    1.8630   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    2.5901    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    4.0478    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    4.3721   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    3.7891   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    4.1079   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    3.5714   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6261    1.3767   -1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3697   -1.6730   -1.0195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6717   -0.9748   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5624   -3.3855   -3.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155   -4.1824   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -4.6485   -1.0258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2560   -6.1803   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7168   -6.6033   -0.8468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7275   -7.9926   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007   -6.0566   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1365   -6.7682   -2.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4455   -4.5854   -2.1671 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3086    7.4961    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    8.4568    2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    7.9758    2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.3298   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946    1.8392   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719    0.9684   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511    0.7649   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406   -0.7075   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    0.2279    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1868   -0.9320    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6289   -2.1705    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5563   -2.6613   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450   -1.0675    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005586 (Cucurbitacin B linoleyl 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      10.845   0.809  -1.664  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.091   0.045  -1.368  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.085  -0.638  -0.060  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.197  -1.732   0.270  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.753  -1.775   0.351  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.939  -1.534  -0.815  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.965  -0.678  -0.985  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.500   0.245   0.043  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.508   1.686  -0.372  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.385   2.385  -0.389  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.080   1.863  -0.028  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.462   2.590   1.158  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.264   4.048   0.905  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.353   4.372  -0.246  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.957   3.789  -0.013  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.039   4.108  -1.142  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.357   3.571  -0.982  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.395   2.095  -0.899  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.626   1.377  -1.045  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.578   1.386  -0.648  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.642   0.003  -0.565  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.416  -0.675  -1.663  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.370  -1.673  -1.020  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.672  -0.975  -0.920  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.429  -2.970  -1.792  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.190  -2.879  -3.082  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.562  -3.385  -3.036  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.016  -4.182  -2.110  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.183  -4.649  -1.026  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.256  -6.180  -0.973  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.717  -6.603  -0.847  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.728  -7.993  -0.986  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.501  -6.057  -2.002  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.136  -6.768  -2.752  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.446  -4.585  -2.167  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.130  -4.132  -3.435  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.207  -4.006  -0.967  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.753  -4.187  -1.008  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.965  -5.383  -1.583  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.384  -4.083   0.432  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.055  -5.069   1.022  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.425  -2.744   1.149  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.635  -1.853   0.301  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.338  -2.640  -0.054  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.134  -0.556   0.754  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.847   0.352   1.635  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.289  -0.314   2.961  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.993   0.965   1.218  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.960   1.467   2.166  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.785   1.228   2.543  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.454   2.836   2.253  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.730   3.822   2.701  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.225   5.230   2.795  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.329   5.394   1.770  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.711   5.459   4.206  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.183   6.124   2.545  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.309   7.496   2.569  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.207   8.457   2.300  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.448   7.976   2.840  0.00  0.00           O+0
HETATM   60  H   UNK     0      10.248   0.330  -2.433  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.095   1.839  -2.067  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.272   0.968  -0.741  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.951   0.765  -1.392  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.241  -0.708  -2.189  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.910   0.228   0.708  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.187  -0.932   0.137  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.629  -2.171   1.282  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.556  -2.661  -0.391  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.445  -1.067   1.190  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.505  -2.830   0.785  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.168  -2.176  -1.729  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.459  -0.639  -1.958  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.264   0.241   0.890  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.576  -0.066   0.548  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.395   2.221  -0.668  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.422   3.449  -0.699  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.351   2.094  -0.882  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.969   0.790   0.139  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.209   2.498   1.978  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.533   2.076   1.453  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.278   4.473   0.649  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.950   4.577   1.812  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.788   4.019  -1.177  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.208   5.476  -0.241  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.106   2.696   0.049  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.567   4.107   0.971  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.472   3.790  -2.118  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.931   5.232  -1.180  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.955   3.961  -1.831  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.769   4.039  -0.050  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.576  -0.357  -0.746  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.970   0.150  -2.200  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.799  -1.142  -2.448  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.254  -1.099  -0.010  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.617   0.102  -1.262  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.348  -1.391  -1.730  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.355  -3.119  -2.137  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.110  -1.844  -3.484  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.671  -3.498  -3.877  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.249  -3.065  -3.838  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.710  -4.354  -0.063  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.889  -6.666  -1.875  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.778  -6.566  -0.025  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.142  -6.365   0.128  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.487  -8.186  -1.927  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.219  -3.028  -3.398  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.182  -4.511  -3.380  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.623  -4.461  -4.338  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.641  -3.180  -0.497  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.368  -4.764  -0.175  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.205  -3.721  -1.330  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.966  -6.221  -0.865  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.309  -5.636  -2.601  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.885  -5.115  -1.720  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.983  -2.907   2.129  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.518  -2.541   1.192  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.913  -2.336  -1.003  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.537  -2.324   0.696  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.429  -3.708   0.149  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.160  -0.765   1.333  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.483  -0.943   3.333  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.228  -0.850   2.752  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.532   0.523   3.675  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.633   1.203   1.900  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.478   3.090   1.939  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.715   3.603   3.021  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.306   5.056   2.139  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.313   6.427   1.384  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.088   4.757   0.868  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.462   4.591   4.851  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.164   6.324   4.685  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.770   5.710   4.263  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.692   7.967   1.878  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.033   9.092   3.172  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.581   9.164   1.505  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                                                  
CONECT    7    6    8   72                                                  
CONECT    8    7    9   73   74                                             
CONECT    9    8   10   75                                                  
CONECT   10    9   11   76                                                  
CONECT   11   10   12   77   78                                             
CONECT   12   11   13   79   80                                             
CONECT   13   12   14   81   82                                             
CONECT   14   13   15   83   84                                             
CONECT   15   14   16   85   86                                             
CONECT   16   15   17   87   88                                             
CONECT   17   16   18   89   90                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   45   91                                             
CONECT   22   21   23   92   93                                             
CONECT   23   22   24   25   43                                             
CONECT   24   23   94   95   96                                             
CONECT   25   23   26   38   97                                             
CONECT   26   25   27   98   99                                             
CONECT   27   26   28  100                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   38  101                                             
CONECT   30   29   31  102  103                                             
CONECT   31   30   32   33  104                                             
CONECT   32   31  105                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   28                                             
CONECT   36   35  106  107  108                                             
CONECT   37   35  109  110  111                                             
CONECT   38   29   39   40   25                                             
CONECT   39   38  112  113  114                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  115  116                                             
CONECT   43   42   44   45   23                                             
CONECT   44   43  117  118  119                                             
CONECT   45   43   46   21  120                                             
CONECT   46   45   47   48   49                                             
CONECT   47   46  121  122  123                                             
CONECT   48   46  124                                                       
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  125                                                  
CONECT   52   51   53  126                                                  
CONECT   53   52   54   55   56                                             
CONECT   54   53  127  128  129                                             
CONECT   55   53  130  131  132                                             
CONECT   56   53   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57  133  134  135                                             
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    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   15                                                            
CONECT   87   16                                                            
CONECT   88   16                                                            
CONECT   89   17                                                            
CONECT   90   17                                                            
CONECT   91   21                                                            
CONECT   92   22                                                            
CONECT   93   22                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   26                                                            
CONECT   99   26                                                            
CONECT  100   27                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   30                                                            
CONECT  104   31                                                            
CONECT  105   32                                                            
CONECT  106   36                                                            
CONECT  107   36                                                            
CONECT  108   36                                                            
CONECT  109   37                                                            
CONECT  110   37                                                            
CONECT  111   37                                                            
CONECT  112   39                                                            
CONECT  113   39                                                            
CONECT  114   39                                                            
CONECT  115   42                                                            
CONECT  116   42                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   47                                                            
CONECT  122   47                                                            
CONECT  123   47                                                            
CONECT  124   48                                                            
CONECT  125   51                                                            
CONECT  126   52                                                            
CONECT  127   54                                                            
CONECT  128   54                                                            
CONECT  129   54                                                            
CONECT  130   55                                                            
CONECT  131   55                                                            
CONECT  132   55                                                            
CONECT  133   58                                                            
CONECT  134   58                                                            
CONECT  135   58                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  276    0
END
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3D PDB for NP0005586 (Cucurbitacin B linoleyl ester)

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SMILES for NP0005586 (Cucurbitacin B linoleyl 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])=C(\[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 NP0005586 (Cucurbitacin B linoleyl ester)
InChI=1S/C50H76O9/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/h15-16,18-19,27,29-30,36-39,43,52,57H,11-14,17,20-26,28,31-33H2,1-10H3/b16-15-,19-18-,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,12Z)-octadeca-9,12-dienoic acidGenerator
Chemical FormulaC50H76O9
Average Mass821.1490 Da
Monoisotopic Mass820.54893 Da
IUPAC Name(1R,2R,4S,10S,11S,13R,14S,15R)-14-[(2S,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,12Z)-octadeca-9,12-dienoate
Traditional Name(1R,2R,4S,10S,11S,13R,14S,15R)-14-[(2S,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,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\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/C50H76O9/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/h15-16,18-19,27,29-30,36-39,43,52,57H,11-14,17,20-26,28,31-33H2,1-10H3/b16-15-,19-18-,30-29+/t36-,37+,38-,39+,43?,47+,48-,49+,50?/m1/s1
InChI KeyOSJDDAGOQYPSIQ-MZNKEGJMSA-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
logP7.35ALOGPS
logP10.22ChemAxon
logS-7ALOGPS
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 Count22ChemAxon
Refractivity236.07 m³·mol⁻¹ChemAxon
Polarizability96.38 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA007984  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78437197  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139585328  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References