NP-MRD: Showing NP-Card for (1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid (NP0163471)

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Record Information

Version

2.0

Created at

2022-09-02 22:07:20 UTC

Updated at

2022-09-02 22:07:20 UTC

NP-MRD ID

NP0163471

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid

Description

3Beta-(2-O-Sulfo-6-deoxy-beta-D-glucopyranosyloxy)urs-12-ene-27,28-dioic 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. (1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid is found in Tetraena coccinea. Based on a literature review very few articles have been published on 3beta-(2-O-Sulfo-6-deoxy-beta-D-glucopyranosyloxy)urs-12-ene-27,28-dioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200072D          

 49 54  0  0  1  0            999 V2000
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  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   -4.5375    0.0000 C   0  0  2  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
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -5.2520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -5.9664    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
    5.2520   -5.2520    0.0000 C   0  0  2  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  2  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
    2.7770   -5.2520    0.0000 C   0  0  1  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
    2.7770   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569   -6.4514    0.0000 O   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
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  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
    0.3020   -5.2520    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   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
    4.7595    1.0975    2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299    0.8678    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0229   -0.5571    0.4355 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5812   -0.8512    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -1.5323    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.9125    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -0.7962    0.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6180   -0.7614    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2541   -2.1065    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -0.0650    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    0.2273    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    0.7412    0.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4614    0.3308    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    1.3416    1.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8426    1.1767    2.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -0.0379    2.8075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5428   -1.0941    3.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1664   -0.5433    1.5666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2721   -1.3126    1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6783    0.6461    0.7458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3380    0.1729   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    1.3728    0.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7322    2.6905   -0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648    2.9776   -1.7293 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.1009    1.7509   -2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    4.0409   -1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9970    3.5722   -2.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    0.4794   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    1.7102   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -0.6195   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    0.1609   -0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7394   -0.3187   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    0.0003   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -0.8766   -1.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3958   -2.2830   -1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -0.3924   -0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8482    1.0868   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    1.6465   -2.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    1.9280   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -0.9491   -2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -1.7058   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252   -1.0056   -0.7813 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8655   -2.0089   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310   -2.3385    0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502   -2.5857   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.1539   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    0.6013   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    0.9940    0.9370 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    2.4580    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338    0.6844    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    2.1852    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    0.5219    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    1.6249    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437   -1.1522    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -1.8556    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -1.9886    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -2.8866    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.1429    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -2.8611    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -2.5227   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -2.1651    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    0.8592    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -0.7059    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.9610    2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -0.6805    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.8667    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653    2.2945    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538    0.1401    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -1.7656    4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -1.6758    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033   -0.5470    4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591   -1.1577    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2671   -2.2045    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2886    1.2766    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6535   -0.7714   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273    0.8729   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5390    4.0485   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    2.3439   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640    1.4120   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    2.2859   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.1866   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -1.1508   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790   -1.3172   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    1.1456   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -1.4172   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.2457   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    1.0693   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -0.3060   -3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -2.2689   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -2.9016   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -2.8383   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    2.7921    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -1.5583   -2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -0.0732   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -1.9006   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -2.7187   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381   -3.5772   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    0.9962   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599   -0.2639   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093   -0.2910   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256    1.3978   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138    0.4143    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831    2.6957    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    3.1465    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1968    2.7139    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
 49 48  1  0
 48 47  1  0
 47 46  1  0
 46 42  1  0
 42 41  1  0
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 40 36  1  0
 36 37  1  6
 37 39  1  0
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 36  4  1  0
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  5  6  1  0
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 24 27  1  0
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 12 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
  4  3  1  0
  3  2  1  0
  2  1  1  0
 42 43  1  1
 43 45  1  0
 43 44  2  0
  2 48  1  0
  3 42  1  0
 34 36  1  0
 34  7  1  0
 31  8  1  0
 22 14  1  0
 49103  1  0
 49104  1  0
 49105  1  0
 48102  1  1
 47100  1  0
 47101  1  0
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  6 56  1  0
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 17 70  1  0
 17 71  1  0
 18 72  1  6
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 22 76  1  6
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
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 30 82  1  0
 30 83  1  0
 31 84  1  1
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 32 86  1  0
 33 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
  3 54  1  1
  2 53  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
 45 97  1  0
M  END


  Mrv1652309032200072D          

 49 54  0  0  1  0            999 V2000
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    1.1270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  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   -4.5375    0.0000 C   0  0  2  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
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5520   -2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -5.2520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -5.9664    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
    5.2520   -5.2520    0.0000 C   0  0  2  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  2  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
    2.7770   -5.2520    0.0000 C   0  0  1  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
    2.7770   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569   -6.4514    0.0000 O   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
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  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
    0.3020   -5.2520    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   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0163471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C(O)=O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O12S/c1-18-10-15-35(30(39)40)16-17-36(31(41)42)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)47-29-28(48-49(43,44)45)27(38)26(37)20(3)46-29/h8,18-20,22-29,37-38H,9-17H2,1-7H3,(H,39,40)(H,41,42)(H,43,44,45)/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1

> <INCHI_KEY>
WSMJRNOZKLNLOR-DLCGLXBKSA-N

> <FORMULA>
C36H56O12S

> <MOLECULAR_WEIGHT>
712.89

> <EXACT_MASS>
712.349248417

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.17733298247538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
5.104558097666665

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.191275750328976

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5637373836139083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.613947348488435

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
176.2766000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      15.964  -9.804   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      14.630  -9.034   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.297 -10.574   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.194 -11.137   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.184 -12.471   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.200 -12.043   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9   10   31                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   12   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28    8   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    7   35   36                                             
CONECT   35   34                                                            
CONECT   36   34    4   37   40                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    3   43   46                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    2   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
3b-(2-O-SulfO-6-deoxy-b-D-glucopyranosyloxy)urs-12-ene-27,28-dioate	Generator
3b-(2-O-SulfO-6-deoxy-b-D-glucopyranosyloxy)urs-12-ene-27,28-dioic acid	Generator
3b-(2-O-SulphO-6-deoxy-b-D-glucopyranosyloxy)urs-12-ene-27,28-dioate	Generator
3b-(2-O-SulphO-6-deoxy-b-D-glucopyranosyloxy)urs-12-ene-27,28-dioic acid	Generator
3beta-(2-O-SulfO-6-deoxy-beta-D-glucopyranosyloxy)urs-12-ene-27,28-dioate	Generator
3beta-(2-O-SulphO-6-deoxy-beta-D-glucopyranosyloxy)urs-12-ene-27,28-dioate	Generator
3beta-(2-O-SulphO-6-deoxy-beta-D-glucopyranosyloxy)urs-12-ene-27,28-dioic acid	Generator
3Β-(2-O-sulfO-6-deoxy-β-D-glucopyranosyloxy)urs-12-ene-27,28-dioate	Generator
3Β-(2-O-sulfO-6-deoxy-β-D-glucopyranosyloxy)urs-12-ene-27,28-dioic acid	Generator
3Β-(2-O-sulphO-6-deoxy-β-D-glucopyranosyloxy)urs-12-ene-27,28-dioate	Generator
3Β-(2-O-sulphO-6-deoxy-β-D-glucopyranosyloxy)urs-12-ene-27,28-dioic acid	Generator

Chemical Formula

C₃₆H₅₆O₁₂S

Average Mass

712.8900 Da

Monoisotopic Mass

712.34925 Da

IUPAC Name

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

Traditional Name

(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C(O)=O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

InChI Identifier

InChI=1S/C36H56O12S/c1-18-10-15-35(30(39)40)16-17-36(31(41)42)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)47-29-28(48-49(43,44)45)27(38)26(37)20(3)46-29/h8,18-20,22-29,37-38H,9-17H2,1-7H3,(H,39,40)(H,41,42)(H,43,44,45)/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1

InChI Key

WSMJRNOZKLNLOR-DLCGLXBKSA-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
Tetraena coccinea	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
19-oxosteroid
Oxosteroid
Steroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
1,2-diol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	2.09	ALOGPS
logP	5.1	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	176.28 m³·mol⁻¹	ChemAxon
Polarizability	76.18 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	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

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

101579936

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid (NP0163471)

MOL for NP0163471 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

3D MOL for NP0163471 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

3D SDF for NP0163471 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

3D-SDF for NP0163471 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

PDB for NP0163471 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

3D PDB for NP0163471 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

SMILES for NP0163471 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

INCHI for NP0163471 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

Structure for NP0163471 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)

3D Structure for NP0163471 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a,6a-dicarboxylic acid)