NP-MRD: Showing NP-Card for 4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one (NP0259775)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 01:45:16 UTC

Updated at

2022-09-08 01:45:16 UTC

NP-MRD ID

NP0259775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

Description

Scutigeral belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Scutigeral is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Scutigeral has been detected, but not quantified in, mushrooms. 4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one is found in Physalis pubescens. This could make scutigeral a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241209152D          

 44 50  0  0  0  0            999 V2000
    1.9035    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -1.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -1.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878    2.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -2.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -2.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366   -1.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  8  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
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  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
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

 96102  0  0  0  0  0  0  0  0999 V2000
    3.6488    0.1579    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    0.4624    0.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8215    0.3046    0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6317    0.5789   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601    0.8001   -0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9765    0.9867   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5489   -0.3837    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964    0.9194    1.0929 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8606    1.4766    1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4785    1.2155    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909    1.4975    3.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    1.1804    1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461   -0.3567   -0.7453 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995   -1.8315   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -2.5293   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -1.4011   -0.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5060   -1.6863   -1.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2376   -2.5095   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.7481    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -0.8079    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    0.0532    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -0.0853    0.0060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3161    0.4136    0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657   -0.5503    0.8782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3943   -0.2885    0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    0.6028    0.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8459    1.3952   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4748    0.5747   -1.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7899    1.6035    1.6297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8978    2.0392    2.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7810    1.0770    2.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0884    1.3456    3.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040   -0.4134    2.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8210   -1.0219    2.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136    0.4310   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    0.6405   -1.6767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3313    0.9257   -3.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -0.5731   -1.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1702   -1.7285   -2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -0.4472   -1.5656 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3506    0.7963   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    0.9762   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -0.2785   -1.2707 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6246   -0.5979   -2.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927    0.6180    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    0.6088    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -0.9282    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    1.5310    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075   -0.7070    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187   -0.3627   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679    1.4464   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    2.0453   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9994    0.6524   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5631    0.3796   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9124    2.4831    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    1.5311    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892    0.8857    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -0.0241   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -2.2613   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -2.1102    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -3.3036    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -3.0519   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -1.1578    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -2.3372   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -3.4118   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -2.9738    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.9344    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.0850    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -0.3163    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -1.2029   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335   -1.5735    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1827    0.0822    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5606    2.1822   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0243    1.9535   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8917   -0.2448   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4381    2.5308    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5555    1.2741    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8121    1.6104    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    2.1731    4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172   -0.8443    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2870   -0.6445    3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300   -0.2032   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    1.4437   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    1.5630   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    1.0189   -3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -2.4725   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -2.2881   -2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -1.3953   -2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -0.2813   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.7716    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    1.6733   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.6307   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    1.6128   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -1.5916   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.6027   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    0.2227   -3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 10 12  1  0
 43 13  1  0
 33 24  1  0
 12  3  1  0
 43 16  1  0
  8  5  1  0
 40 17  1  0
 38 20  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
 13 58  1  6
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  1
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  6
 35 82  1  0
 35 83  1  0
 36 84  1  1
 37 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  6
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 24 71  1  1
 26 72  1  1
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  1
 34 81  1  0
  3 49  1  1
  4 50  1  0
  4 51  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
M  END


  Mrv0541 02241209152D          

 44 50  0  0  0  0            999 V2000
    1.9035    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -1.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -1.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878    2.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -2.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -2.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366   -1.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  8  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
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  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
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC2(C)OC2(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O10/c1-16(23-14-32(3)34(5,44-32)30(40)43-23)20-8-9-21-19-7-6-17-12-18(41-29-28(39)27(38)26(37)24(15-35)42-29)13-25(36)33(17,4)22(19)10-11-31(20,21)2/h6,16,18-29,35-39H,7-15H2,1-5H3

> <INCHI_KEY>
OVHWHMIFHTVFRU-UHFFFAOYSA-N

> <FORMULA>
C34H52O10

> <MOLECULAR_WEIGHT>
620.7707

> <EXACT_MASS>
620.356047884

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
69.77872970660123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.643176371333333

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.183299831700275

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208601296731985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428924864

> <JCHEM_POLAR_SURFACE_AREA>
158.44

> <JCHEM_REFRACTIVITY>
158.37030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.553   1.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.389  -0.522   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.056   0.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.723  -0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.723  -2.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.618  -2.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.618  -1.287   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.956  -0.514   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.956  -2.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.286  -2.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.286  -4.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.956  -5.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.618  -4.369   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.713  -5.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.043  -4.369   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.053  -2.828   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.389  -2.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.850  -2.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.759  -1.300   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.855  -0.051   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.343   1.423   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.254   2.514   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.624  -5.137   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.963  -4.364   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.963  -2.818   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.624  -2.044   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.475  -0.049   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.386   1.043   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.909   0.688   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.820   1.777   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.254   3.270   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.741   3.632   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.377   5.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.302   2.109   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.830   2.543   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.244   4.014   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.293  -5.132   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.634  -4.359   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.962  -5.127   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.302  -4.353   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.962  -2.044   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.634  -2.812   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.293  -2.050   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.293  -0.503   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   20                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7    9   13                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13    6   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    5   15   17                                                  
CONECT   17    2   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    2   19   21                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   21   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35   36                                             
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   28   32   34   36                                             
CONECT   36   32   35                                                       
CONECT   37   24   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   38   41   43                                                  
CONECT   43   25   42   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Value	Source
1-Formyl-3-hydroxyneogrifolin	HMDB
2,3,4-Trihydroxy-6-methyl-5-(3,7,11-trimethyl-2,6,10-dodecatrienyl)benzaldehyde	HMDB
(1a,3b,20S,22R,24S,25S)-Pubescenin	Generator
(1Α,3β,20S,22R,24S,25S)-pubescenin	Generator

Chemical Formula

C₃₄H₅₂O₁₀

Average Mass

620.7707 Da

Monoisotopic Mass

620.35605 Da

IUPAC Name

4-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

Traditional Name

4-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC2(C)OC2(C)C(=O)O1

InChI Identifier

InChI=1S/C34H52O10/c1-16(23-14-32(3)34(5,44-32)30(40)43-23)20-8-9-21-19-7-6-17-12-18(41-29-28(39)27(38)26(37)24(15-35)42-29)13-25(36)33(17,4)22(19)10-11-31(20,21)2/h6,16,18-29,35-39H,7-15H2,1-5H3

InChI Key

OVHWHMIFHTVFRU-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
Physalis pubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Benzenetriol
Pyrogallol derivative
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
M-cresol
P-cresol
Phenol
Toluene
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Polyol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aldehyde
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.99	ALOGPS
logP	1.64	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.37 m³·mol⁻¹	ChemAxon
Polarizability	69.78 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

HMDB0030012

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001303

KNApSAcK ID

C00023940

Chemspider ID

4476250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317377

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one (NP0259775)

MOL for NP0259775 (4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one)

3D MOL for NP0259775 (4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one)

3D SDF for NP0259775 (4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one)

3D-SDF for NP0259775 (4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one)

PDB for NP0259775 (4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one)

3D PDB for NP0259775 (4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one)

SMILES for NP0259775 (4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one)

INCHI for NP0259775 (4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one)

Structure for NP0259775 (4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one)

3D Structure for NP0259775 (4-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one)