NP-MRD: Showing NP-Card for 4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (NP0144481)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-01 23:27:58 UTC

Updated at

2022-09-01 23:27:58 UTC

NP-MRD ID

NP0144481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

Description

3Beta-(beta-D-Xylopyranosyloxy)-19alpha-hydroxyurs-12-ene-23,28-dioic acid dimethyl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is found in Blumea lacera. Based on a literature review very few articles have been published on 3beta-(beta-D-Xylopyranosyloxy)-19alpha-hydroxyurs-12-ene-23,28-dioic acid dimethyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201272D          

 47 52  0  0  1  0            999 V2000
   -0.5230   -6.6809    0.0000 C   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
    0.7145   -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
    1.1270   -5.2520    0.0000 C   0  0  2  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
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9022   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -3.0106    0.0000 O   0  0  0  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  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
    6.0770   -5.2520    0.0000 C   0  0  1  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
    7.4842   -5.0038    0.0000 O   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
    6.3635   -6.8769    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
    3.1895   -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  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    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
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  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  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 22 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   -7.7002    0.6709   -3.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242    0.5559   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1337   -0.5152   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880   -1.4738   -2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -0.5056   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4595   -0.3972    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8051    1.0236    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    1.6232    1.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4340    1.0261    3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    1.5948    0.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2480    3.0587    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    1.4606    1.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    0.6317   -0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0421    0.1971   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    1.0052   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    0.7681   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -0.1050   -0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1654   -0.1029   -0.8725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7574   -0.2983   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    1.2951   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.2470    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    0.2785    0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5124    0.6888   -0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    1.1518   -0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8430    2.5129   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    3.0149    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.4903   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3415    2.8894   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657    0.9975   -0.8206 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6538    0.6939   -2.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383    0.3278   -0.6764 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0439   -0.7894    0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -1.0841    0.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9589   -1.8985   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -1.7304    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -2.1943    2.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -1.8348    2.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -2.4585    3.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -1.0809    0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1345   -2.4314   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -2.3654    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.3581   -0.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2835   -2.0295   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -1.0766   -0.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4432   -1.3644    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -2.1097   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966   -1.8761   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3417    0.0397   -3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5571    1.7379   -3.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7872    0.5845   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3706   -0.9357    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446   -0.8788    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6376    1.0270    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0825    1.6104    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    2.6883    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    1.6663    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9276    0.0479    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078    1.0104    3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    3.2303   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    3.2535    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    3.7194    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    2.2283    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    1.3121   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    1.9785   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    0.3123   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.6994   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    0.4404    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.4276   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -0.0433   -3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -1.2875   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    1.9307   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.8682   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    2.2474    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    1.0075    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    0.4179    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121    1.0722    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9997    4.1303   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    2.7942    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1160    2.9615   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.9599    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9440    0.5608   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    0.6662   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -0.0440   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -1.1447    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -1.2479   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028   -2.3469    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7648   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977   -2.6835    3.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -1.6857    4.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -3.2968    3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -0.8251    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -2.7105   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -3.1853    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -3.3748    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -1.9856    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -2.2026   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -3.0429   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.4436   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.8293    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -2.4520    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -1.2481    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -2.0355   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -3.1351   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -2.3141    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -2.6107   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
 37 35  1  0
 35 36  2  0
 33 35  1  1
 33 34  1  0
 33 22  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  6
 18 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 42 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 10  1  0
 10 11  1  0
 10 12  1  1
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5 47  1  0
 47 46  1  0
 46 44  1  0
 44 45  1  1
  5  3  1  6
  3  4  2  0
  3  2  1  0
  2  1  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 39 33  1  0
 44 42  1  0
 31 24  1  0
 17 18  1  0
 44 14  1  0
  5 13  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 22 75  1  1
 21 73  1  0
 21 74  1  0
 20 71  1  0
 20 72  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 17 67  1  1
 16 65  1  0
 16 66  1  0
 15 64  1  0
 13 63  1  6
 11 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
  8 55  1  1
  9 56  1  0
  9 57  1  0
  9 58  1  0
  7 53  1  0
  7 54  1  0
  6 51  1  0
  6 52  1  0
 47104  1  0
 47105  1  0
 46102  1  0
 46103  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 24 76  1  1
 26 77  1  0
 26 78  1  0
 27 79  1  6
 28 80  1  0
 29 81  1  1
 30 82  1  0
 31 83  1  6
 32 84  1  0
M  END


  Mrv1652309022201272D          

 47 52  0  0  1  0            999 V2000
   -0.5230   -6.6809    0.0000 C   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
    0.7145   -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
    1.1270   -5.2520    0.0000 C   0  0  2  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
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9022   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -3.0106    0.0000 O   0  0  0  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  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
    6.0770   -5.2520    0.0000 C   0  0  1  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
    7.4842   -5.0038    0.0000 O   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
    6.3635   -6.8769    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
    3.1895   -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  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    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
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  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  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 22 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@](C)(O)[C@H](C)CC[C@@]3(CC[C@@]12C)C(=O)OC)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O10/c1-20-11-16-37(31(42)45-8)18-17-33(3)21(28(37)36(20,6)43)9-10-23-32(2)14-13-25(47-29-27(40)26(39)22(38)19-46-29)35(5,30(41)44-7)24(32)12-15-34(23,33)4/h9,20,22-29,38-40,43H,10-19H2,1-8H3/t20-,22-,23-,24-,25+,26+,27-,28-,29+,32-,33-,34-,35+,36-,37+/m1/s1

> <INCHI_KEY>
SCAVQRMMNXCDRU-UBRRNTBHSA-N

> <FORMULA>
C37H58O10

> <MOLECULAR_WEIGHT>
662.861

> <EXACT_MASS>
662.402998068

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.4410278194216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8a-dimethyl (3S,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.687531921999999

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.369116717540582

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.243579379179135

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036278815510463

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
173.0093

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8a-dimethyl (3S,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.551  -6.610   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.836  -5.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.971  -9.340   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.879 -12.837   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10    5   14                                                  
CONECT   14   13   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19   20   39                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   22   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   33   18   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   17   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   14   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46    5                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
3b-(b-D-Xylopyranosyloxy)-19a-hydroxyurs-12-ene-23,28-dioate dimethyl ester	Generator
3b-(b-D-Xylopyranosyloxy)-19a-hydroxyurs-12-ene-23,28-dioic acid dimethyl ester	Generator
3beta-(beta-D-Xylopyranosyloxy)-19alpha-hydroxyurs-12-ene-23,28-dioate dimethyl ester	Generator
3Β-(β-D-xylopyranosyloxy)-19α-hydroxyurs-12-ene-23,28-dioate dimethyl ester	Generator
3Β-(β-D-xylopyranosyloxy)-19α-hydroxyurs-12-ene-23,28-dioic acid dimethyl ester	Generator

Chemical Formula

C₃₇H₅₈O₁₀

Average Mass

662.8610 Da

Monoisotopic Mass

662.40300 Da

IUPAC Name

4,8a-dimethyl (3S,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate

Traditional Name

4,8a-dimethyl (3S,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@](C)(O)[C@H](C)CC[C@@]3(CC[C@@]12C)C(=O)OC)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C37H58O10/c1-20-11-16-37(31(42)45-8)18-17-33(3)21(28(37)36(20,6)43)9-10-23-32(2)14-13-25(47-29-27(40)26(39)22(38)19-46-29)35(5,30(41)44-7)24(32)12-15-34(23,33)4/h9,20,22-29,38-40,43H,10-19H2,1-8H3/t20-,22-,23-,24-,25+,26+,27-,28-,29+,32-,33-,34-,35+,36-,37+/m1/s1

InChI Key

SCAVQRMMNXCDRU-UBRRNTBHSA-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
Blumea lacera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
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	4.29	ALOGPS
logP	3.69	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.01 m³·mol⁻¹	ChemAxon
Polarizability	74.44 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

8185165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10009585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (NP0144481)

MOL for NP0144481 (4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

3D MOL for NP0144481 (4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

3D SDF for NP0144481 (4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

3D-SDF for NP0144481 (4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

PDB for NP0144481 (4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

3D PDB for NP0144481 (4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

SMILES for NP0144481 (4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

INCHI for NP0144481 (4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

Structure for NP0144481 (4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

3D Structure for NP0144481 (4,8a-dimethyl (3s,4s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,6a,6b,11,12,14b-hexamethyl-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)