NP-MRD: Showing NP-Card for 22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate (NP0291267)

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Record Information

Version

2.0

Created at

2022-09-09 22:17:32 UTC

Updated at

2022-09-09 22:17:32 UTC

NP-MRD ID

NP0291267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate

Description

22-Hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]Pentacos-14-en-8-yl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate is found in Striaticonidium cinctum. Based on a literature review very few articles have been published on 22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]Pentacos-14-en-8-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200172D          

 49 55  0  0  0  0            999 V2000
    7.0016   -0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3777   -1.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0230    0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    2.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    1.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508    2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222    0.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7539   -1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7753   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4205    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2197    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658    2.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 18 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

107113  0  0  0  0  0  0  0  0999 V2000
    3.7238   -0.2071    4.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -1.0439    2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -2.1595    2.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.6539    1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.3013    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0726   -1.6085    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -0.7519   -0.6384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7797   -1.4154   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.6461   -0.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    1.6143    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    1.0783    1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.3274    0.2476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2938    1.4221   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.7313   -0.5614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5415   -2.1361   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -2.2810   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.0284    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.7755   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932   -1.4941   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -2.2887   -2.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881   -1.0728   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9598   -0.1901    0.2651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0449    0.8207    0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3512    0.2305   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7734    2.0689   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1439    1.7056   -1.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876    1.1834   -1.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5958    0.4298   -2.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    0.4508   -0.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0417    1.3432    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    0.9473    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -0.1390    1.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5858   -1.0694    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.7275   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    1.0977   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.8083    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -0.5548   -0.4355 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4341   -0.7944   -0.9114 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1538    0.2180   -1.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6032    2.0666   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060    2.8166   -0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251   -0.0280   -0.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8784    0.6296    0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797   -1.1662    0.6463 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3450   -2.1527    0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -1.7912   -0.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7646   -2.7973   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1485    0.7306    3.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    0.1131    4.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -2.2598    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.6614    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -2.6566    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -2.3897   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -1.6784   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -0.7455   -2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.9821   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    2.0267    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3547    0.5143    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3609   -3.1504    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -2.5437   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7376   -1.9981   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6567   -0.5506   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8545   -0.8790    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304    1.0474    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4288    0.3866   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4150   -0.8537    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2889    2.8682    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738    2.0600   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0887    0.8335   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1173    1.8988   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9304   -1.3520   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.3214    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961    1.6994   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    2.7246   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522    3.2274   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219   -0.4649   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    0.9615    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -0.8159    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189   -2.1115    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -2.3072    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771   -3.2320   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
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 14  7  1  0
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 37 34  1  0
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 34  9  1  0
  9 10  1  0
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 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 18 29  1  0
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 12 32  1  0
 12 14  1  0
  9  7  1  0
 48 39  1  0
 24 76  1  0
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 25 80  1  0
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 28 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 33 87  1  0
 33 88  1  0
 33 89  1  0
 16 70  1  0
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 15 68  1  0
 15 69  1  0
 14 67  1  6
  8 56  1  0
  8 57  1  0
  8 58  1  0
  6 54  1  0
  6 55  1  0
  5 53  1  1
  1 50  1  0
  1 51  1  0
  1 52  1  0
 37 96  1  6
 39 97  1  6
 41 98  1  1
 42 99  1  0
 42100  1  0
 43101  1  0
 44102  1  6
 45103  1  0
 46104  1  1
 47105  1  0
 48106  1  1
 49107  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 36 95  1  0
  9 59  1  6
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  1
M  END


  Mrv1652309102200172D          

 49 55  0  0  0  0            999 V2000
    7.0016   -0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3777   -1.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0230    0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    2.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    1.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508    2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222    0.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7539   -1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7753   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4205    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2197    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658    2.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 18 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC(O)C23CCC4(C)C(CCC5C6(C)CC(OC(C)=O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)=C2C(=O)CC13

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O11/c1-18-17-46-33(45)38-13-12-36(6)20(27(38)22(41)14-21(18)38)8-9-26-35(5)15-23(47-19(2)40)31(34(3,4)25(35)10-11-37(26,36)7)49-32-30(44)29(43)28(42)24(16-39)48-32/h18,21,23-26,28-33,39,42-45H,8-17H2,1-7H3

> <INCHI_KEY>
PZQDGCARUUOFKS-UHFFFAOYSA-N

> <FORMULA>
C38H58O11

> <MOLECULAR_WEIGHT>
690.871

> <EXACT_MASS>
690.397912688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.34437135935359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{18,23}]pentacos-14-en-8-yl acetate

> <JCHEM_LOGP>
2.4325413696666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.355897746076966

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.711650143189944

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083555869474

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999995

> <JCHEM_REFRACTIVITY>
176.4799

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{18,23}]pentacos-14-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      13.070  -1.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.561  -1.456   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.638  -2.557   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.976   0.027   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.899   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.407   0.745   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.331   1.846   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.916   0.363   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.745   3.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.668   4.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.177   4.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.762   2.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.685   3.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.839   1.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.424  -0.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.932  -0.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.855   0.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.363   0.317   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.649  -1.048   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.333  -2.427   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.131  -0.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.907   0.733   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.624   1.586   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.245   0.902   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.722   3.123   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.101   3.807   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.029   2.702   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.763   3.638   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.286   1.417   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.701   2.901   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.193   3.283   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.270   2.182   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.734   3.626   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.237   3.711   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.602   5.114   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.508   4.581   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.314   2.611   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.806   2.993   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.883   1.892   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.468   0.409   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.545  -0.692   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.130  -2.175   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.207  -3.276   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      19.037  -0.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.114  -1.410   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      19.452   1.174   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.943   1.556   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.375   2.274   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.789   3.757   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   32                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   18   22   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   17   12   33                                             
CONECT   33   32                                                            
CONECT   34    9   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34    5   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
22-Hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0,.0,.0,.0,]pentacos-14-en-8-yl acetic acid	Generator

Chemical Formula

C₃₈H₅₈O₁₁

Average Mass

690.8710 Da

Monoisotopic Mass

690.39791 Da

IUPAC Name

22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{18,23}]pentacos-14-en-8-yl acetate

Traditional Name

22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{18,23}]pentacos-14-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

CC1COC(O)C23CCC4(C)C(CCC5C6(C)CC(OC(C)=O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)=C2C(=O)CC13

InChI Identifier

InChI=1S/C38H58O11/c1-18-17-46-33(45)38-13-12-36(6)20(27(38)22(41)14-21(18)38)8-9-26-35(5)15-23(47-19(2)40)31(34(3,4)25(35)10-11-37(26,36)7)49-32-30(44)29(43)28(42)24(16-39)48-32/h18,21,23-26,28-33,39,42-45H,8-17H2,1-7H3

InChI Key

PZQDGCARUUOFKS-UHFFFAOYSA-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
Striaticonidium cinctum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
18-hydroxysteroid
Hydroxysteroid
15-oxosteroid
Oxosteroid
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Ketone
Carboxylic acid ester
Hemiacetal
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen 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
logP	2.43	ChemAxon
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	176.48 m³·mol⁻¹	ChemAxon
Polarizability	76.34 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

7985957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9810201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate (NP0291267)

MOL for NP0291267 (22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate)

3D MOL for NP0291267 (22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate)

3D SDF for NP0291267 (22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate)

3D-SDF for NP0291267 (22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate)

PDB for NP0291267 (22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate)

3D PDB for NP0291267 (22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate)

SMILES for NP0291267 (22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate)

INCHI for NP0291267 (22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate)

Structure for NP0291267 (22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate)

3D Structure for NP0291267 (22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]pentacos-14-en-8-yl acetate)