NP-MRD: Showing NP-Card for (1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one (NP0241638)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 01:46:17 UTC

Updated at

2022-09-07 01:46:17 UTC

NP-MRD ID

NP0241638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one

Description

Andirobicin A glucoside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one is found in Fevillea trilobata. (1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one was first documented in 1993 (PMID: 8277315). Based on a literature review very few articles have been published on Andirobicin A glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203462D          

 48 52  0  0  1  0            999 V2000
   -6.9779    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5060   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7283   -1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8207   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -3.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8844   -1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3238    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6995    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  1  0  0  0
 13 10  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  6  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 42  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 13 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -9.3599   -1.3836   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1277   -0.2236   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597    0.0834   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5717    1.3552   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9389   -1.0052   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2925    0.2950   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1827   -0.2176    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908    0.0577    1.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5700   -0.7967    2.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -0.2620    2.1608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3336   -1.8022    1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014   -0.0670    3.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    0.3145    1.1878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4122    1.8295    1.0669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5548    2.3648    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    2.2288    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.8751   -0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6213    0.5654   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    0.6741   -0.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2502   -0.0308   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -1.4303   -1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -1.1746   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -0.3455   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -0.0736   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -0.6194   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -0.3703   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -0.1328   -0.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2518   -0.3960    1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432   -0.3760    1.2428 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2871   -1.0131    2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6761   -0.9341    2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177    0.9861    0.9717 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5884    0.8585    0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    1.4432   -0.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0231    2.7584   -0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    1.3448   -0.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431    1.7817   -1.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -1.4696   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -2.0408   -2.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -1.7322   -2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -2.6279   -3.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    0.2316    0.2220 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4173    1.3800    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -0.8034    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -1.3953    1.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -1.1083    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.1849    1.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5183    0.8990    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197   -2.2548   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4406   -1.5958   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9760   -1.1925    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6467    2.2577   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5622    1.3013   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187    1.3536   -3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9161   -0.6077   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3413   -1.2888   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8418   -1.8753   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745    0.9235    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886   -0.8391   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    1.0656    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768   -0.5001    3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -2.0948    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -2.2614    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383   -2.1939    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058   -0.8592    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.2190    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    2.2443    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    3.1504    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    2.9284    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    2.8282   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.4575   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    1.2853   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    1.1034   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7764   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -0.1300   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    0.5358   -2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -2.2073   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.7284   -3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.5574    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783   -0.6918   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044   -1.0043    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0502   -0.3647    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0225   -2.0609    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9361   -1.6360    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    1.7483    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9568    1.7945    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640    0.7945   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704    2.9037   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8543    1.9416    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    2.5269   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937   -1.8381   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -3.3884   -3.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -3.1160   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -1.9876   -4.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    1.9037    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    2.1706    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    0.9271    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -1.7194    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -1.7646    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.7782    3.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    0.4403    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    1.9565    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 23 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  1
 47 13  1  0
 47 17  1  0
 42 19  1  0
 40 22  1  0
 36 27  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  1
  9 61  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  6
 14 67  1  1
 15 68  1  0
 16 69  1  0
 16 70  1  0
 18 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  6
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 24 79  1  0
 27 80  1  6
 29 81  1  6
 30 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  1
 33 86  1  0
 34 87  1  6
 35 88  1  0
 36 89  1  1
 37 90  1  0
 39 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 46 98  1  0
 46 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
M  END


  Mrv1652309072203462D          

 48 52  0  0  1  0            999 V2000
   -6.9779    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5060   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7283   -1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8207   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -3.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8844   -1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3238    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6995    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  1  0  0  0
 13 10  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  6  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 42  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 13 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0241638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)\C=C\C(O)[C@](C)(O)[C@H]1[C@H](O)CC2(C)[C@@H]3CCC4=C(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=C4C)[C@]3(C)C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O12/c1-17-18-9-10-23-33(4)14-20(38)30(36(7,45)24(39)11-12-32(2,3)46-8)34(33,5)15-25(40)35(23,6)19(18)13-21(26(17)41)47-31-29(44)28(43)27(42)22(16-37)48-31/h11-13,20,22-24,27-31,37-39,41-45H,9-10,14-16H2,1-8H3/b12-11+/t20-,22-,23+,24?,27-,28+,29-,30+,31-,33?,34-,35+,36+/m1/s1

> <INCHI_KEY>
FSGJPKCVUUKVDV-IRFBWZKWSA-N

> <FORMULA>
C36H54O12

> <MOLECULAR_WEIGHT>
678.816

> <EXACT_MASS>
678.361527179

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.52169680438438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10S,13R,14R,15R)-14-[(2R,4E)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,11,15-tetramethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-17-one

> <JCHEM_LOGP>
1.3214443123333321

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.173283551752633

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.233083036831054

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8784089434863027

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
175.86010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,13R,14R,15R)-14-[(2R,4E)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,11,15-tetramethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.025   1.653   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.080   0.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.344  -0.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.765   2.173   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.029   0.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.829  -2.308   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.398  -0.418   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.436  -1.529   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.960  -2.978   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.475  -3.249   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.999  -4.697   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.006  -5.874   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.468  -2.071   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.984  -2.342   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.945  -0.623   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.938   0.554   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.429  -0.352   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.906   1.096   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.981  -6.510   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   47                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   47                                             
CONECT   18   17                                                            
CONECT   19   17   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   41                                                  
CONECT   41   40                                                            
CONECT   42   23   19   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   13   17   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
19-Nor-1,2,3,4,5,10-dehydro-25-methoxy-2-O-glucopyranosyl-3,16,20,22-tetrahydroxy-11-oxocucurbit-23-ene	MeSH

Chemical Formula

C₃₆H₅₄O₁₂

Average Mass

678.8160 Da

Monoisotopic Mass

678.36153 Da

IUPAC Name

(1R,10S,13R,14R,15R)-14-[(2R,4E)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,11,15-tetramethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-17-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(C)(C)\C=C\C(O)[C@](C)(O)[C@H]1[C@H](O)CC2(C)[C@@H]3CCC4=C(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=C4C)[C@]3(C)C(=O)C[C@]12C

InChI Identifier

InChI=1S/C36H54O12/c1-17-18-9-10-23-33(4)14-20(38)30(36(7,45)24(39)11-12-32(2,3)46-8)34(33,5)15-25(40)35(23,6)19(18)13-21(26(17)41)47-31-29(44)28(43)27(42)22(16-37)48-31/h11-13,20,22-24,27-31,37-39,41-45H,9-10,14-16H2,1-8H3/b12-11+/t20-,22-,23+,24?,27-,28+,29-,30+,31-,33?,34-,35+,36+/m1/s1

InChI Key

FSGJPKCVUUKVDV-IRFBWZKWSA-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
Fevillea trilobata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
20-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
3-hydroxysteroid
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenanthrene
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Tetralin
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.32	ChemAxon
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	175.86 m³·mol⁻¹	ChemAxon
Polarizability	73.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

4947665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443696

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Valente LM, Gunatilaka AA, Glass TE, Kingston DG, Pinto AC: New norcucurbitacin and heptanorcucurbitacin glucosides from Fevillea trilobata. J Nat Prod. 1993 Oct;56(10):1772-8. doi: 10.1021/np50100a017. [PubMed:8277315 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one (NP0241638)

MOL for NP0241638 ((1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

3D MOL for NP0241638 ((1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

3D SDF for NP0241638 ((1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

3D-SDF for NP0241638 ((1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

PDB for NP0241638 ((1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

3D PDB for NP0241638 ((1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

SMILES for NP0241638 ((1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

INCHI for NP0241638 ((1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

Structure for NP0241638 ((1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)

3D Structure for NP0241638 ((1r,2r,3bs,9br,11ar)-1-[(2r,4e)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-10-one)