NP-MRD: Showing NP-Card for methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate (NP0264243)

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Record Information

Version

2.0

Created at

2022-09-08 07:42:11 UTC

Updated at

2022-09-08 07:42:11 UTC

NP-MRD ID

NP0264243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate

Description

11Beta-Acetoxy-3,7,21-trioxo-6,23-dihydroxy-12alpha-(2-methylpropanoyloxy)-21,23-dihydromeliaca-1,5,14-trien-25-oic acid methyl ester belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate is found in Trichilia hirta. Based on a literature review very few articles have been published on 11beta-Acetoxy-3,7,21-trioxo-6,23-dihydroxy-12alpha-(2-methylpropanoyloxy)-21,23-dihydromeliaca-1,5,14-trien-25-oic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082209422D          

 45 49  0  0  1  0            999 V2000
    1.1526    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8616    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5458    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -3.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8548   -2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -3.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -4.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -3.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 40  1  6  0  0  0
 11 45  1  0  0  0  0
 18 45  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    7.7680   -1.1957   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9336   -0.6939   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -1.0019   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386   -1.7633   -1.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -0.4179    0.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3650   -0.9702    1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    1.0648    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    1.6242   -0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831    1.7837    1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    1.3853    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    0.2303    0.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5400    0.7217   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.8111    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -2.0465    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -3.0123    1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -2.5147    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -3.5335    1.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.6566   -0.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1045   -1.9168   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.0903    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -3.2919    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -3.1695    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.9935   -0.2668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2391   -1.5797   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -1.9695    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -1.3309    0.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8400   -0.5110    1.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268   -0.6527   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -0.7483   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -0.1385   -2.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -1.0930    0.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0974   -0.8495    1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    0.1533   -0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3618    1.2060    0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    2.0666   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    1.8896   -2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    3.1802   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    3.9217   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    2.7276   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    0.7216    0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2257    1.7477   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    3.0906   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    4.0265   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    3.4834    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -0.2705    0.4471 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1021   -0.4047   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179   -1.5278   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -2.0827   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -1.8393    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9528   -0.1753    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    2.6241    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    1.8943    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.8510   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.3664   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    0.5274   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -3.7821    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -1.7751   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -3.0341   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -1.4662   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -4.2502    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -4.0375    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -2.8276    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.3486   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089   -2.6689    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2138   -2.1293    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3023   -1.1060    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    0.2001    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1798   -0.8820    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.1146   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    3.8710    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    5.0086   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    3.6778   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    3.6942   -2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    2.0793   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    2.2393    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    3.6332    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    1.2850    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    5.0462   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    3.5816   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    3.9979   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -0.3891    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  6
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 33 31  1  0
 31 32  1  1
 31 23  1  0
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 21 20  2  0
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 18 16  1  0
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 16 14  1  0
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 23 24  1  0
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 13  5  1  0
 29 24  1  0
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  6 49  1  0
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 12 54  1  0
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 32 68  1  0
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 19 58  1  0
 19 59  1  0
 19 60  1  0
 15 57  1  0
 25 65  1  0
 26 66  1  6
 27 67  1  0
M  END


  Mrv1652309082209422D          

 45 49  0  0  1  0            999 V2000
    1.1526    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8616    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5458    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -3.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8548   -2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -3.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -4.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -3.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 40  1  6  0  0  0
 11 45  1  0  0  0  0
 18 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]4(C)[C@@H](CC=C4[C@]3(C)C(=O)C(O)=C12)C1=CC(O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O12/c1-14(2)27(39)45-26-22(43-15(3)34)24-30(4)12-11-19(35)33(7,29(41)42-8)23(30)21(37)25(38)32(24,6)18-10-9-17(31(18,26)5)16-13-20(36)44-28(16)40/h10-14,17,20,22,24,26,36-37H,9H2,1-8H3/t17-,20?,22+,24+,26-,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
LSLCJRYTIZGMGR-YIGGRTFZSA-N

> <FORMULA>
C33H38O12

> <MOLECULAR_WEIGHT>
626.655

> <EXACT_MASS>
626.236326664

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.17046932183698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,6R,10R,14R,15S,16R,17R)-17-(acetyloxy)-8-hydroxy-14-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7,11-triene-6-carboxylate

> <JCHEM_LOGP>
3.139281687666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.823997998331599

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07133057966749

> <JCHEM_PKA_STRONGEST_BASIC>
-4.163059184773606

> <JCHEM_POLAR_SURFACE_AREA>
179.79999999999998

> <JCHEM_REFRACTIVITY>
158.03830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,6R,10R,14R,15S,16R,17R)-17-(acetyloxy)-8-hydroxy-14-(5-hydroxy-2-oxo-5H-furan-3-yl)-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7,11-triene-6-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       2.152   2.995   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.483   2.222   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.480   0.682   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.144  -0.085   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.342   1.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.797   2.263   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.829   1.721   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.352   0.273   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.422  -3.740   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.945  -5.188   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.425  -5.616   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.730  -6.134   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.455  -5.269   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.006  -5.793   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.929  -5.250   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.659  -7.019   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.829  -5.879   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.460  -7.876   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.975  -8.147   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.467  -9.053   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.897  -4.708   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.420  -6.156   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.936  -6.427   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.428  -7.334   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   13                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   45                                             
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   45                                             
CONECT   19   18                                                            
CONECT   20   18   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   23   20   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   33   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   11   18                                                  
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
11b-Acetoxy-3,7,21-trioxo-6,23-dihydroxy-12a-(2-methylpropanoyloxy)-21,23-dihydromeliaca-1,5,14-trien-25-Oate methyl ester	Generator
11b-Acetoxy-3,7,21-trioxo-6,23-dihydroxy-12a-(2-methylpropanoyloxy)-21,23-dihydromeliaca-1,5,14-trien-25-Oic acid methyl ester	Generator
11beta-Acetoxy-3,7,21-trioxo-6,23-dihydroxy-12alpha-(2-methylpropanoyloxy)-21,23-dihydromeliaca-1,5,14-trien-25-Oate methyl ester	Generator
11Β-acetoxy-3,7,21-trioxo-6,23-dihydroxy-12α-(2-methylpropanoyloxy)-21,23-dihydromeliaca-1,5,14-trien-25-Oate methyl ester	Generator
11Β-acetoxy-3,7,21-trioxo-6,23-dihydroxy-12α-(2-methylpropanoyloxy)-21,23-dihydromeliaca-1,5,14-trien-25-Oic acid methyl ester	Generator

Chemical Formula

C₃₃H₃₈O₁₂

Average Mass

626.6550 Da

Monoisotopic Mass

626.23633 Da

IUPAC Name

methyl (1R,2R,6R,10R,14R,15S,16R,17R)-17-(acetyloxy)-8-hydroxy-14-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7,11-triene-6-carboxylate

Traditional Name

methyl (1R,2R,6R,10R,14R,15S,16R,17R)-17-(acetyloxy)-8-hydroxy-14-(5-hydroxy-2-oxo-5H-furan-3-yl)-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7,11-triene-6-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]4(C)[C@@H](CC=C4[C@]3(C)C(=O)C(O)=C12)C1=CC(O)OC1=O

InChI Identifier

InChI=1S/C33H38O12/c1-14(2)27(39)45-26-22(43-15(3)34)24-30(4)12-11-19(35)33(7,29(41)42-8)23(30)21(37)25(38)32(24,6)18-10-9-17(31(18,26)5)16-13-20(36)44-28(16)40/h10-14,17,20,22,24,26,36-37H,9H2,1-8H3/t17-,20?,22+,24+,26-,30-,31-,32-,33-/m0/s1

InChI Key

LSLCJRYTIZGMGR-YIGGRTFZSA-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
Trichilia hirta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Steroid ester
7-oxosteroid
7-hydroxysteroid
Oxosteroid
Hydroxysteroid
6-hydroxysteroid
3-oxosteroid
3-oxo-delta-1-steroid
Delta-1-steroid
Tetracarboxylic acid or derivatives
Cyclohexenone
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Dihydrofuran
Cyclic ketone
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
logP	3.14	ChemAxon
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	179.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.04 m³·mol⁻¹	ChemAxon
Polarizability	63.17 Å³	ChemAxon
Number of Rings	5	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15139230

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate (NP0264243)

MOL for NP0264243 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

3D MOL for NP0264243 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

3D SDF for NP0264243 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

3D-SDF for NP0264243 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

PDB for NP0264243 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

3D PDB for NP0264243 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

SMILES for NP0264243 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

INCHI for NP0264243 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

Structure for NP0264243 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

3D Structure for NP0264243 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-10-(acetyloxy)-5-hydroxy-1-(5-hydroxy-2-oxo-5h-furan-3-yl)-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)