NP-MRD: Showing NP-Card for (4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0303047)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 17:03:07 UTC

Updated at

2022-09-10 17:03:08 UTC

NP-MRD ID

NP0303047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

(4AS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 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. (4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Tetrapleura tetraptera. Based on a literature review very few articles have been published on (4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102219032D          

 47 52  0  0  1  0            999 V2000
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 21 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  6  0  0  0
 13 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -7.4851   -3.1352   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0940   -1.8197   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3009   -1.5094   -2.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -1.0160   -1.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764   -1.3700   -0.5624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4566   -0.1076   -0.2638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3991   -0.3897    0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -0.1684   -0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4400   -1.4733   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -1.4485   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -0.0535   -0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8027    0.2505   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.8051    0.6933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2474    2.1318    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    1.8698    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    1.1140   -0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7178    2.0402   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.1731   -0.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6497   -1.2245   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -1.1103   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.1840   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.3059   -0.9638 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9234   -1.4001   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -1.4106   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705   -2.3634    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430   -1.8113   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527   -0.0242    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    0.8931   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    1.0017   -0.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8038    1.6958   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    1.1641   -3.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    2.9462   -2.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    1.9468    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    2.1603   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    0.8738    0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4428    0.6511    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.8879    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    0.6977    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    2.2803    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297    0.8452    0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2289    0.4055    1.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3491    1.4615    2.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7973    2.6715    1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8070   -0.8830    1.8057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8507   -1.2862    2.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846   -1.9893    0.7927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4814   -2.7216    1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0490   -3.5668   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6732   -3.0202   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2707   -3.8445   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0356   -1.0953   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036   -2.0536   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810    0.2451   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    0.1930   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -2.1100    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -2.0241   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -1.7569    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -2.1604   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    1.1793   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.3091   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522   -0.5537   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.2384    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    2.5444    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    2.8813    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    2.8488    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    1.2215    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    1.7222   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    2.3568   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    3.0269   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -0.5897    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -1.2974   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -2.2669   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.9209   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -0.6758   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -2.3919   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -1.4499    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -2.3436    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000   -2.0686    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699   -3.4109    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611   -2.9144   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619   -1.5495   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290   -1.3566   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    0.2885    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0645   -0.1242    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025    1.9189   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455    0.6223   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007    3.7451   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    1.6783    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    2.9326   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    3.0078    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    2.3549   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718   -0.1379    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    0.3962    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    1.6563    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    1.0173    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    1.4146    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.3467    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    2.9217    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.3130    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    2.7302   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2495    0.2577    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3490    1.6257    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583    1.1721    3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    2.8132    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9238   -0.7228    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478   -1.0879    3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831   -2.6208    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942   -3.5863    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5 46  1  0
 46 47  1  0
 46 44  1  0
 44 45  1  0
 44 41  1  0
 41 42  1  0
 42 43  1  0
 41 40  1  0
 40  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 29 30  1  6
 30 32  1  0
 30 31  2  0
 13 37  1  0
 37 38  1  0
 37 39  1  0
  6  5  1  0
 37  8  1  0
 18 11  1  0
 35 21  1  0
 35 16  1  0
 29 22  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  5 52  1  6
 46107  1  6
 47108  1  0
 44105  1  1
 45106  1  0
 41101  1  6
 42102  1  0
 42103  1  0
 43104  1  0
  6 53  1  6
  8 54  1  6
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  1
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  1
 19 71  1  0
 19 72  1  0
 20 73  1  0
 22 74  1  6
 23 75  1  0
 23 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
 32 87  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 39100  1  0
M  END


  Mrv1652309102219032D          

 47 52  0  0  1  0            999 V2000
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 21 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  6  0  0  0
 13 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0303047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27+,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1

> <INCHI_KEY>
VRFWJSCLROXBBW-AVCUYBIXSA-N

> <FORMULA>
C38H61NO8

> <MOLECULAR_WEIGHT>
659.905

> <EXACT_MASS>
659.439717928

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.49869989373956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
5.355566720999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.919026718968839

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.714702333106143

> <JCHEM_PKA_STRONGEST_BASIC>
1.8061232835022416

> <JCHEM_POLAR_SURFACE_AREA>
149.04

> <JCHEM_REFRACTIVITY>
177.66080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      12.114  -1.897   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.274  -1.897   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.044  -3.231   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   35                                             
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   22   30   33                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   21   16   36                                             
CONECT   36   35                                                            
CONECT   37   13    8   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    6   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    5   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
(4AS,6as,6BR,8ar,10R,12ar,12BR,14BS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₈H₆₁NO₈

Average Mass

659.9050 Da

Monoisotopic Mass

659.43972 Da

IUPAC Name

(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27+,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1

InChI Key

VRFWJSCLROXBBW-AVCUYBIXSA-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
Tetrapleura tetraptera	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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
N-acyl-alpha-hexosamine
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Fatty acyl
Oxane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.36	ChemAxon
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	1.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.04 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.66 m³·mol⁻¹	ChemAxon
Polarizability	75.5 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

163070091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0303047)

MOL for NP0303047 ((4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0303047 ((4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0303047 ((4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0303047 ((4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0303047 ((4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0303047 ((4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0303047 ((4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0303047 ((4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0303047 ((4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0303047 ((4as,6as,6br,8ar,10r,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)