NP-MRD: Showing NP-Card for 3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid (NP0148219)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 03:56:32 UTC

Updated at

2022-09-02 03:56:32 UTC

NP-MRD ID

NP0148219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid

Description

3-{3-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid is found in Cyclocarya paliurus. 3-{3-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261500392D          

 45 49  0  0  0  0            999 V2000
    5.3610    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    2.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    2.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    4.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    4.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -6.3892    0.0527   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962   -1.1177   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721   -2.3175   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.1854   -0.5156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8880   -2.0183   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.6216   -2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -1.9725   -0.9077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4745   -3.4628   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.1615    0.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5847    0.2854    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    0.5514   -0.4758 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3293    1.7162   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    2.7079   -1.0188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6279    3.5590   -0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    4.6267    0.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0730    4.1820    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    5.5547   -0.6597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8049    6.6448    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    4.8367   -0.9279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4502    5.5368   -1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    3.3717   -1.2362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7865    2.7657   -0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.6805   -0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0074   -0.7104   -0.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9662   -0.9664    0.4982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6975   -2.2787    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    0.1121    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    0.6849    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    0.0670    0.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4303   -0.1956    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -1.0276    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231    1.0937    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714   -0.8816   -0.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -1.1164    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -1.9254   -1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -2.7324   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -1.6173   -1.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0183   -1.0392   -2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -1.3021    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6733   -0.0125    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -2.4062    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -2.9006    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306   -1.9825    3.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761   -1.2374    4.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336   -1.8657    3.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    0.9488   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480    0.1234   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -3.2591   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2424   -2.2538   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1858   -2.4170    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -0.1149   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883   -3.0708   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -1.6120   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -2.0267   -3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -0.5017   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -3.9419   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -3.7549    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -3.9682   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -1.5309    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    0.7153    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662    0.8704   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    0.7095   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    2.2408   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    5.1915    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    3.7727    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    5.0147    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    3.3591    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    5.9318   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    7.2478   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    4.9615    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    6.4044   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    3.3003   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    3.3623   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -1.1881    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    0.2053   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -2.2159    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -3.1366    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.3783    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    0.9555    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -0.3196    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    0.3702    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    1.7741    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    0.7038   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566   -1.5648    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5128   -1.7956    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129   -0.4094    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    0.9261   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    1.4243    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    1.8908   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -1.4678   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -2.5757   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -1.6410   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -3.2780   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -3.3672   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.3225   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.4900   -3.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -1.8381   -3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    0.9012    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -0.0064    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    0.0372    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -2.0462    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -3.3218    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -3.7294    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465   -3.4821    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2354   -0.9300    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 45  1  0
 43 44  2  0
 39  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7 37  1  0
 37 38  1  6
 37 36  1  0
 36 35  1  0
 35 24  1  0
 24 23  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 34  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 13 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
 17 15  1  0
 23 11  1  0
 34 25  1  0
  7  9  1  0
 23 37  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 15 64  1  1
 13 63  1  6
 11 62  1  6
 10 60  1  0
 10 61  1  0
  9 59  1  1
 40 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
 42104  1  0
 45105  1  0
  4 51  1  6
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 36 93  1  0
 36 94  1  0
 35 91  1  0
 35 92  1  0
 24 75  1  6
 23 74  1  1
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  6
 31 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  1 46  1  0
  1 47  1  0
 21 72  1  6
 22 73  1  0
 19 70  1  1
 20 71  1  0
 17 68  1  6
 18 69  1  0
M  END


  Mrv1533004261500392D          

 45 49  0  0  0  0            999 V2000
    5.3610    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    2.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    2.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    4.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    4.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2CC3C(C)(CCC(O)=O)C(CCC3(C)C3(C)CCC(C23)C2(C)CCC(O2)C(C)(C)O)C(C)=C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-19(2)21-10-15-34(7)24(33(21,6)14-13-26(37)38)18-23(44-31-30(41)29(40)28(39)20(3)43-31)27-22(11-16-35(27,34)8)36(9)17-12-25(45-36)32(4,5)42/h20-25,27-31,39-42H,1,10-18H2,2-9H3,(H,37,38)

> <INCHI_KEY>
USSADFCKVHAVKT-UHFFFAOYSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.867

> <EXACT_MASS>
636.423733512

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.03872187840666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.000447826333334

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.220936214993825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.63506728579756

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939011935193648

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
168.79850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      10.007   5.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.468   5.101   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.740   3.744   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.201   3.696   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.473   2.339   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.284   1.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.823   1.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.635  -0.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.174  -0.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.604   0.389   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.859   1.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.007   2.351   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.693   3.858   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.841   4.885   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.230   4.340   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.985  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.257  -2.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.718  -2.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.907  -1.588   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.179  -2.945   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.367  -1.636   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.576  -3.162   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.373  -2.812   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.947  -2.230   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.060  -0.694   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.556  -0.327   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.884   0.300   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.996   1.366   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.019  -0.974   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.540  -0.544   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.492   0.996   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.941   1.517   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.782   1.861   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.055   2.727   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.084   3.135   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.648   0.588   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.524  -1.444   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.336  -2.753   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.252  -0.087   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.389   5.005   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.850   4.957   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.117   6.362   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.306   7.671   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.657   6.410   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.385   7.767   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    8   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25    6   21                                                  
CONECT   27   25   28   29   32                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   16   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    4   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    2   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoate	Generator

Chemical Formula

C₃₆H₆₀O₉

Average Mass

636.8670 Da

Monoisotopic Mass

636.42373 Da

IUPAC Name

3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid

Traditional Name

3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CC3C(C)(CCC(O)=O)C(CCC3(C)C3(C)CCC(C23)C2(C)CCC(O2)C(C)(C)O)C(C)=C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H60O9/c1-19(2)21-10-15-34(7)24(33(21,6)14-13-26(37)38)18-23(44-31-30(41)29(40)28(39)20(3)43-31)27-22(11-16-35(27,34)8)36(9)17-12-25(45-36)32(4,5)42/h20-25,27-31,39-42H,1,10-18H2,2-9H3,(H,37,38)

InChI Key

USSADFCKVHAVKT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cyclocarya paliurus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Seco-podocarpan diterpenoid
Glycosyl compound
O-glycosyl compound
Carbocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Oxane
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen 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	3.83	ALOGPS
logP	4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.8 m³·mol⁻¹	ChemAxon
Polarizability	72.04 Å³	ChemAxon
Number of Rings	5	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid (NP0148219)

MOL for NP0148219 (3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid)

3D MOL for NP0148219 (3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid)

3D SDF for NP0148219 (3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid)

3D-SDF for NP0148219 (3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid)

PDB for NP0148219 (3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid)

3D PDB for NP0148219 (3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid)

SMILES for NP0148219 (3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid)

INCHI for NP0148219 (3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid)

Structure for NP0148219 (3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid)

3D Structure for NP0148219 (3-{3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-decahydrocyclopenta[a]naphthalen-6-yl}propanoic acid)