NP-MRD: Showing NP-Card for methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate (NP0261254)

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Record Information

Version

2.0

Created at

2022-09-08 03:39:13 UTC

Updated at

2022-09-08 03:39:14 UTC

NP-MRD ID

NP0261254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate

Description

CHEMBL2062990 belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate is found in Daphniphyllum macropodum. Based on a literature review very few articles have been published on CHEMBL2062990.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205392D          

 30 34  0  0  1  0            999 V2000
    1.0851   -2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -1.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6372   -1.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.2916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0557    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.3118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841   -0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -2.0414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4809   -2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -2.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -3.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -1.0559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3102   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 26 25  1  6  0  0  0
 15 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 11 30  1  1  0  0  0
M  END

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
    4.2661    0.7981   -2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    1.5123   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    1.2604   -0.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3205    1.9421    1.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    1.5230    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    1.6778   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    0.4626   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.3972   -0.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7970   -0.0798    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -0.0781    0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -1.8725   -0.3199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2790   -2.3565   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -2.5565   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -1.6122   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.7767   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -0.2339    0.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0006   -0.3916   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -1.5278   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -2.2400   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    1.1685    0.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3277    2.1782    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    2.9793   -0.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    2.2819    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    3.2124   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.2926    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -0.1441    0.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5042   -0.7244    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -2.0616    1.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -2.6933    3.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -2.6968    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    1.0655   -3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -0.3033   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    1.0136   -2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    1.1984   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    2.5992   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    2.0891    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.4570    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    1.7525    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    2.3244   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    2.2979   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.1330   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.7883   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.8891    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.9247    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -2.1003   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -3.3784   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.7834   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -2.4498   -2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -3.5804   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -0.8454    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424    0.4757   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -0.7173   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    1.3596    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    3.5452   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4903    2.7977   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    4.1447    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    1.7425   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    1.8804    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -0.1448    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.6243    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -3.7828    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -2.2989    3.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -2.4118    3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -3.2147    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -3.5736    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 30  1  0
 30 28  1  0
 28 29  1  0
 28 27  1  0
 26 27  1  1
 26 25  1  0
 25 20  1  0
 20 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 14  1  0
 14 13  1  0
 13 12  1  0
 14 15  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  3  4  1  1
  4  5  1  0
 10  3  1  0
 12 11  1  0
 26  8  1  0
 15 26  1  0
 15 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  6
 30 64  1  0
 30 65  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 27 59  1  0
 27 60  1  0
 25 57  1  0
 25 58  1  0
 20 53  1  1
 16 50  1  1
 17 51  1  0
 17 52  1  0
 13 48  1  0
 13 49  1  0
 12 46  1  0
 12 47  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
M  END


  Mrv1652309082205392D          

 30 34  0  0  1  0            999 V2000
    1.0851   -2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -1.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6372   -1.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.2916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0557    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.3118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841   -0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -2.0414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4809   -2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -2.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -3.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -1.0559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3102   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 26 25  1  6  0  0  0
 15 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 11 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0261254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@]1(CCC2(CO1)[C@H]1CN(C)C[C@@]22C[C@H]([C@H]3CC(=O)C(CC1)=C23)C(=O)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO5/c1-5-24(29-4)9-8-22(14-30-24)15-6-7-16-19(26)10-17-18(21(27)28-3)11-23(22,20(16)17)13-25(2)12-15/h15,17-18H,5-14H2,1-4H3/t15-,17-,18-,22?,23-,24+/m1/s1

> <INCHI_KEY>
YZTJRNSTYVZUFL-FZQLRDHOSA-N

> <FORMULA>
C24H35NO5

> <MOLECULAR_WEIGHT>
417.546

> <EXACT_MASS>
417.251523231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47454396650907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1'R,5'S,6S,11'R,12'R)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1^{1,5}.0^{11,14}]pentadecan]-8'(14')-ene-12'-carboxylate

> <JCHEM_LOGP>
2.0597798729999983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.756065419084337

> <JCHEM_PKA_STRONGEST_BASIC>
9.265105017974545

> <JCHEM_POLAR_SURFACE_AREA>
65.07

> <JCHEM_REFRACTIVITY>
113.60029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'R,5'S,6S,11'R,12'R)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1^{1,5}.0^{11,14}]pentadecan]-8'(14')-ene-12'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.026  -5.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.377  -4.683   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.413  -3.144   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.923  -3.446   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.416  -4.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.890  -3.376   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.928  -2.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.489  -0.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.011  -0.507   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.993  -1.926   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.799   0.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.971   1.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.519   1.404   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.350   0.088   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.674  -1.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.764  -2.449   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.130  -1.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.868  -0.141   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.946   0.959   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.981  -3.811   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.631  -5.206   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.165  -5.341   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.747  -6.468   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.398  -7.864   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.452  -3.538   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.138  -1.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.579  -2.581   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.792  -1.734   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.172  -2.416   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.634  -0.159   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6   10                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11   26                                             
CONECT    9    8   10                                                       
CONECT   10    9    3                                                       
CONECT   11    8   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   15    8   27                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   11                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₅NO₅

Average Mass

417.5460 Da

Monoisotopic Mass

417.25152 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@]1(CCC2(CO1)[C@H]1CN(C)C[C@@]22C[C@H]([C@H]3CC(=O)C(CC1)=C23)C(=O)OC)OC

InChI Identifier

InChI=1S/C24H35NO5/c1-5-24(29-4)9-8-22(14-30-24)15-6-7-16-19(26)10-17-18(21(27)28-3)11-23(22,20(16)17)13-25(2)12-15/h15,17-18H,5-14H2,1-4H3/t15-,17-,18-,22?,23-,24+/m1/s1

InChI Key

YZTJRNSTYVZUFL-FZQLRDHOSA-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

Species Name	Source	Reference
Daphniphyllum macropodum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Azaspirodecane
Ketal
Oxane
Piperidine
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Ketone
Tertiary amine
Tertiary aliphatic amine
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Aldehyde
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxygen compound
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

28507428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70690669

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate (NP0261254)

MOL for NP0261254 (methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate)

3D MOL for NP0261254 (methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate)

3D SDF for NP0261254 (methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate)

3D-SDF for NP0261254 (methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate)

PDB for NP0261254 (methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate)

3D PDB for NP0261254 (methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate)

SMILES for NP0261254 (methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate)

INCHI for NP0261254 (methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate)

Structure for NP0261254 (methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate)

3D Structure for NP0261254 (methyl (1'r,5's,6s,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,⁵.0¹¹,¹⁴]pentadecan]-8'(14')-ene-12'-carboxylate)