NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate (NP0296788)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 06:35:31 UTC

Updated at

2022-09-10 06:35:32 UTC

NP-MRD ID

NP0296788

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate

Description

3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate is found in Rubus ellipticus and Rubus pinfaensis. 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500572D          

 46 51  0  0  0  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    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
  3  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  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  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 14 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
  8 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    0.3476   -3.3282   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -2.4206    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -1.3198    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -0.9614    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -1.8726    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -1.5469    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.1355    1.2317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4322    0.2118    0.7628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9308    1.3851    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -0.8694    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -1.4377   -0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8462   -2.3980   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5039   -0.3719   -1.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5874   -0.8916   -2.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7620    0.9436   -1.2641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6050    2.0343   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683    1.3182   -2.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6728    1.4406   -3.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    0.7348   -0.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5291    1.9212   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    1.9796    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.5683    0.4564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5636   -0.1165   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    0.5059    1.3354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1126    0.7814    2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    1.4059    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    0.9247    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.3422    1.2215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8320   -0.0128   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -0.0721   -1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    0.3808   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    0.7165   -1.2427 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9429   -0.1265   -1.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112    0.4484   -1.7418 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1976   -0.6319   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258   -0.1354   -2.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    1.5986   -0.9011 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4590    1.2191    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502    2.3652   -0.2596 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2591    1.8651    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.1758   -1.1080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4173    2.7970   -2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -1.1445    2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -2.2308    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.7109    0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8835   -4.2697    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -3.6887   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -2.9180   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -4.3269    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -2.8859    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -1.7941    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -2.2759    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    0.3522    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    1.1359    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    2.3344    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    1.5349    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205   -1.7044    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4189   -0.4477    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564   -1.9097   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3980   -2.0466    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5428   -0.1841   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093   -1.7472   -2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4717    2.1216   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026    3.0220   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0947    1.8719    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    2.3422   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.6427   -3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9887    2.3896   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -0.1054   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.9272   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    2.9036   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    2.4056   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    2.6193    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -1.1368   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -0.2984   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    0.5215   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.1307    3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    1.1015    3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    1.6629    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    1.5680    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    2.4074    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    1.7195    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.8911    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949    0.6001   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    0.7719   -2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -1.5627   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -0.8327   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -0.0480   -3.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501    2.3200   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582    0.9512    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038    3.4428   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.6357    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    2.7131   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    2.1863   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -1.6839    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.5514    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.7785    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -3.0192    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -2.5105   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -4.5495    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -4.7043   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -4.6302    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
 45 44  1  0
 44 43  1  0
 43 28  1  0
 28 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  1  1
 24  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
  4  3  1  0
  3  2  2  0
  2  1  1  0
 28 29  1  6
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  2 45  1  0
 41 32  1  0
  3 28  1  0
 22 24  1  0
 22  7  1  0
 19  8  1  0
 46100  1  0
 46101  1  0
 46102  1  0
 45 99  1  6
 44 97  1  0
 44 98  1  0
 43 95  1  0
 43 96  1  0
 27 82  1  0
 27 83  1  0
 26 80  1  0
 26 81  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  1
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  6
 12 60  1  0
 13 61  1  1
 14 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  6
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 23 74  1  0
 23 75  1  0
 23 76  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 32 84  1  6
 34 85  1  6
 35 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  6
 38 90  1  0
 39 91  1  1
 40 92  1  0
 41 93  1  1
 42 94  1  0
M  END


  Mrv1533004201500572D          

 46 51  0  0  0  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    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
  3  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  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  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 14 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
  8 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296788

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2=C1C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18,21-24,26-30,37-43H,8-17H2,1-6H3

> <INCHI_KEY>
YUQOBDWWVKXUMV-UHFFFAOYSA-N

> <FORMULA>
C36H56O10

> <MOLECULAR_WEIGHT>
648.834

> <EXACT_MASS>
648.387348003

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.59365591565246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.5088252466666665

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.055382678568439

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.177477410597223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7874826174495126

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
169.84880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.596 -12.471   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   28                                             
CONECT    9    8                                                            
CONECT   10    8   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   16   25                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   25                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   21   14   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    8   13   29                                             
CONECT   29   28                                                            
CONECT   30   10    5   31                                                  
CONECT   31   30    2   32                                                  
CONECT   32   31                                                            
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₆H₅₆O₁₀

Average Mass

648.8340 Da

Monoisotopic Mass

648.38735 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2=C1C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18,21-24,26-30,37-43H,8-17H2,1-6H3

InChI Key

YUQOBDWWVKXUMV-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
Rubus ellipticus	LOTUS Database	35616633
Rubus pinfaensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	2.44	ALOGPS
logP	1.51	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.85 m³·mol⁻¹	ChemAxon
Polarizability	70.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73157328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate (NP0296788)

MOL for NP0296788 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate)

3D MOL for NP0296788 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate)

3D SDF for NP0296788 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate)

3D-SDF for NP0296788 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate)

PDB for NP0296788 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate)

3D PDB for NP0296788 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate)

SMILES for NP0296788 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate)

INCHI for NP0296788 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate)

Structure for NP0296788 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate)

3D Structure for NP0296788 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylate)