NP-MRD: Showing NP-Card for 24-Hydroxymomordicine III (NP0137782)

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Record Information

Version

2.0

Created at

2022-05-31 16:33:20 UTC

Updated at

2022-05-31 16:33:20 UTC

NP-MRD ID

NP0137782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-Hydroxymomordicine III

Description

(1R,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-14-[(2R)-5-hydroxy-6-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-6-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-1-carbaldehyde belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Based on a literature review very few articles have been published on (1R,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-14-[(2R)-5-hydroxy-6-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-6-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-1-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218332D          

 59 63  0  0  1  0            999 V2000
   -3.5135   -0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6962    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -0.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -0.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.0686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9652   -0.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761   -1.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870   -1.9456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8979   -2.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4043   -2.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7151   -2.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807   -2.5970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5743   -3.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -3.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -2.4841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4462   -2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571   -3.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -1.7199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7698   -1.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -1.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    1.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3110   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8641   -1.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0232   -3.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -3.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5723   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6647   -2.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  1  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30  2  1  6  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  6  0  0  0
 47 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 53  1  0  0  0  0
 36 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 30 56  1  0  0  0  0
 34 56  1  0  0  0  0
 56 57  1  6  0  0  0
 53 58  1  6  0  0  0
 58 59  2  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   -5.4671    3.5623   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    2.9829   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    3.5754   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    1.8445   -2.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1728    1.7136   -2.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239    0.5977   -1.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3779    0.1087   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    0.5467    0.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5419    0.0966    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -0.1263    0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3310   -1.6115    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -2.0296   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.8016   -0.0160 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1346   -0.7661    1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -0.6632   -0.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8816   -1.8995   -0.7248 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7951   -2.6847   -1.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -1.7762   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -0.6998    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    0.4306    0.4591 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8336    1.6798    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    1.5725    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    0.3827    1.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9746    0.8314    0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845   -0.6924    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265   -2.0310    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0996   -0.7557   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    0.6091   -0.5372 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5083    1.0013   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8737    0.3031   -0.4252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7394    0.5265   -1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    0.3186   -0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8564   -0.1804   -0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5271   -0.1473    0.3788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9549    0.8703    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022    0.8250    2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6935   -1.4963    1.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0064   -1.9615    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.5133    0.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6290   -3.6479    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -1.8523    0.2023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5181   -2.7716   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349    3.2125   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0918    0.2460    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -2.1301   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8346   -2.2270   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.9132    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3854   -1.2855    2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -1.3748    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -0.6258   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -2.5903    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -2.1216   -2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -2.6463   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    0.4268    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4012    1.6589   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5301   -1.3615   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    2.0525   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.1442    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    2.6203   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    2.4023   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    1.6593    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.2973   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    0.9853   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    1.4143   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305312218332D          

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  8  7  1  1  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0137782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CC([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C([H])(O)C(C)=C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])[C@@]([H])(O)C=C4[C@@]([H])(CC[C@]([H])(O)C4(C)C)[C@@]3(CC[C@]12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O10/c1-18(2)27(41)24(45-32-30(44)29(43)28(42)25(16-37)46-32)14-19(3)20-10-11-35(7)31-23(39)15-22-21(8-9-26(40)33(22,4)5)36(31,17-38)13-12-34(20,35)6/h15,17,19-21,23-32,37,39-44H,1,8-14,16H2,2-7H3/t19-,20-,21-,23+,24?,25-,26+,27?,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1

> <INCHI_KEY>
SUQSGKGLBKFVCN-BHNRXWHNSA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.85

> <EXACT_MASS>
650.402998068

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
71.94659947272285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-14-[(2R)-5-hydroxy-6-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-6-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde

> <JCHEM_LOGP>
1.6119327059999986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.066294863276593

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192263450101478

> <JCHEM_PKA_STRONGEST_BASIC>
-0.870430982764005

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
171.2594

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-14-[(2R)-5-hydroxy-6-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-6-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -6.559  -0.147   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.033   0.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -8.664  -1.784   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0      -9.610  -0.568   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.190  -1.995   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0     -11.135  -0.779   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0     -11.715  -2.205   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -12.296  -3.632   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0     -12.876  -5.058   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0     -13.821  -3.843   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -14.402  -5.269   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -11.351  -4.848   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0     -10.405  -6.063   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0     -11.931  -6.274   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.825  -4.637   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -8.300  -4.426   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      -8.880  -5.853   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.245  -3.211   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0     -10.770  -3.421   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      -7.719  -3.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.504   1.069   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      -6.923   2.495   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.449   2.285   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.974   2.074   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.869   3.711   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -6.181  -2.869   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -1.613  -2.800   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      -0.043  -7.145   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0      -1.559  -6.874   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       2.935  -3.613   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       4.974  -5.332   0.000  0.00  0.00           H+0
HETATM   49  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   30                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   24                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   21                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   15                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18    8   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    2   31   32   56                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   56                                             
CONECT   35   34                                                            
CONECT   36   34   37   38   53                                             
CONECT   37   36                                                            
CONECT   38   36   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44   45   53                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   42   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   43   36   54   58                                             
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   30   34   57                                             
CONECT   57   56                                                            
CONECT   58   53   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₁₀

Average Mass

650.8500 Da

Monoisotopic Mass

650.40300 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CC([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C([H])(O)C(C)=C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])[C@@]([H])(O)C=C4[C@@]([H])(CC[C@]([H])(O)C4(C)C)[C@@]3(CC[C@]12C)C=O

InChI Identifier

InChI=1S/C36H58O10/c1-18(2)27(41)24(45-32-30(44)29(43)28(42)25(16-37)46-32)14-19(3)20-10-11-35(7)31-23(39)15-22-21(8-9-26(40)33(22,4)5)36(31,17-38)13-12-34(20,35)6/h15,17,19-21,23-32,37,39-44H,1,8-14,16H2,2-7H3/t19-,20-,21-,23+,24?,25-,26+,27?,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1

InChI Key

SUQSGKGLBKFVCN-BHNRXWHNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Triterpenoid
Cucurbitacin skeleton
24-hydroxysteroid
14-alpha-methylsteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82827026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145874204

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 24-Hydroxymomordicine III (NP0137782)

MOL for NP0137782 (24-Hydroxymomordicine III)

3D MOL for NP0137782 (24-Hydroxymomordicine III)

3D SDF for NP0137782 (24-Hydroxymomordicine III)

3D-SDF for NP0137782 (24-Hydroxymomordicine III)

PDB for NP0137782 (24-Hydroxymomordicine III)

3D PDB for NP0137782 (24-Hydroxymomordicine III)

SMILES for NP0137782 (24-Hydroxymomordicine III)

INCHI for NP0137782 (24-Hydroxymomordicine III)

Structure for NP0137782 (24-Hydroxymomordicine III)

3D Structure for NP0137782 (24-Hydroxymomordicine III)