NP-MRD: Showing NP-Card for (1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol (NP0152504)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 09:00:06 UTC

Updated at

2022-09-02 09:00:07 UTC

NP-MRD ID

NP0152504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol

Description

Joazeiroside A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Joazeiroside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211002D          

 47 52  0  0  1  0            999 V2000
   -0.5597   -5.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -4.1525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8826   -4.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -4.8264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5275   -5.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -4.0204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7006   -3.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1892   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -4.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1605   -4.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8292   -3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005   -4.3931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6204   -4.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1091   -3.8193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7778   -3.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2665   -2.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9352   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4239   -0.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865   -2.4899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5752   -1.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178   -3.2454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2378   -3.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291   -3.9101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2604   -4.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -5.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -4.9669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0031   -5.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -5.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -4.7852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3632   -5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -4.6944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0272   -5.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -5.2429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4973   -6.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -3.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4994   -2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -2.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  1  0  0  0
  8 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    6.8050   -2.4059    2.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286   -1.2612    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765   -0.1557    2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    0.2124    0.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3978   -0.8195   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -0.3791   -0.8769 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7586   -0.5186   -2.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    1.0464   -0.4906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6347    0.9947   -0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8293    2.2338   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    1.8019    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    0.8300   -0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5982    0.6846   -0.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0575    0.3738    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    2.0287   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    1.9929   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    0.6275   -1.3379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8017   -0.0082   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1792   -0.1317   -0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7030    0.5313    0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0933    0.5894    0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6831    1.4836    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2319    2.7780    1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6852   -0.8088    0.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6112   -1.0608   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5681   -1.8375    0.9601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0150   -1.9107    2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -1.5867   -0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9406   -2.0297   -1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -0.1592   -2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.5290   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -1.5225   -2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.2368   -1.6622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4284   -1.5965   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.5095   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.4492   -0.5303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6937   -1.1408    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.1310   -0.9549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2081    0.1057   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.1764   -0.5746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0122   -2.3350   -1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    1.3516    0.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6808    2.6771    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820    1.3132    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552   -1.2000    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8659   -1.1896    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834   -0.0632    2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730   -3.2366    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -2.4576    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -0.3605    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    0.7236    2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8908    0.5070    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    0.2675   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.7716   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    0.6253    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.6245   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    2.9789    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    2.7267    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.3702    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    1.2810   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.6085    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    1.1297    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.5552    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    2.8361   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    2.3483   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    2.7644   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    2.3269   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    0.8802   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679    0.2883   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3455    1.0000   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7783    1.4022    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3164    1.0897    2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9279    2.9354    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2216   -0.8785    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4989   -1.9289   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0301   -2.8245    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109   -1.3304    2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -2.2133    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3548   -1.2925   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.2450   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    0.2894   -4.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    1.6262   -3.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -1.9828   -3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084   -1.3050   -3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   -2.1751   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    0.1312   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -1.9851   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -2.3742   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -2.5189   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.3733   -2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -2.0778    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -1.6046    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -0.5990    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -0.8401   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.8773   -2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    0.3861   -2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -1.3257    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -2.9913   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    3.4015    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753    2.6307   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    3.0112    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    1.8598    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903   -2.1280    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507   -0.1854   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7606   -1.8314    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -1.6248   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879   -0.1779    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627   -0.1535    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557    0.9321    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
 45 47  1  0
 45  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6 40  1  0
 40 41  1  0
 40 38  1  0
 38 39  1  6
 38  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
  9  8  1  0
  8 42  1  0
 42 43  1  0
 42 44  1  1
 42  4  1  0
  8  6  1  0
 36 38  1  0
 36 12  1  0
 33 13  1  0
 28 19  1  0
 46104  1  0
 46105  1  0
 46106  1  0
 45103  1  0
 47107  1  0
 47108  1  0
 47109  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
  7 53  1  0
 40 97  1  1
 41 98  1  0
 39 94  1  0
 39 95  1  0
 39 96  1  0
  9 55  1  1
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 14 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 19 69  1  6
 21 70  1  6
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  1
 25 75  1  0
 26 76  1  6
 27 77  1  0
 28 78  1  1
 29 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  6
 34 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
  8 54  1  6
 43 99  1  0
 43100  1  0
 43101  1  0
 44102  1  0
M  END


  Mrv1652309022211002D          

 47 52  0  0  1  0            999 V2000
   -0.5597   -5.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -4.1525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8826   -4.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -4.8264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5275   -5.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -4.0204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7006   -3.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1892   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -4.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1605   -4.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8292   -3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005   -4.3931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6204   -4.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1091   -3.8193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7778   -3.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2665   -2.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9352   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4239   -0.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865   -2.4899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5752   -1.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178   -3.2454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2378   -3.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291   -3.9101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2604   -4.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -5.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -4.9669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0031   -5.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -5.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -4.7852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3632   -5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -4.6944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0272   -5.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -5.2429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4973   -6.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -3.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4994   -2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -2.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  1  0  0  0
  8 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152504

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O10/c1-18(2)19(3)16-25-36(9,43)29-20-10-11-23-33(6)14-13-24(46-30-28(41)27(40)26(39)21(17-38)45-30)32(4,5)22(33)12-15-34(23,7)35(20,8)31(42)37(29,44)47-25/h18,20-31,38-44H,3,10-17H2,1-2,4-9H3/t20-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31-,33+,34-,35+,36+,37-/m1/s1

> <INCHI_KEY>
CXLUKLOGJDXOLM-RXLAIOQOSA-N

> <FORMULA>
C37H62O10

> <MOLECULAR_WEIGHT>
666.893

> <EXACT_MASS>
666.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.51065775528639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-3,4,7-triol

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.1529493906666644

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.199346095864168

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.805462971435205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
173.42290000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-3,4,7-triol

> <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      -1.045 -10.028   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.512  -8.561   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.475  -7.423   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.029  -7.751   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.647  -9.162   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.180  -9.009   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.851 -10.514   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.509  -7.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.041  -7.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.953  -6.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.484  -6.281   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.102  -7.692   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.633  -7.861   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.015  -6.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.545  -6.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.076  -6.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.694  -8.200   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.225  -8.370   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.137  -7.129   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.519  -5.719   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.431  -4.478   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.812  -3.068   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.725  -1.827   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.961  -4.648   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.874  -3.407   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.580  -6.058   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.110  -6.228   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.668  -7.299   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.286  -8.709   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.782  -9.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.162 -10.124   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.349 -10.919   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.251  -9.272   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.339 -10.512   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.809 -10.343   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.190  -8.932   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.278 -10.173   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.659  -8.763   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.651 -10.303   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.509  -9.787   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.662 -11.319   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.179  -6.727   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.799  -5.317   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.294  -5.467   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.017  -8.233   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.054  -9.371   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.485  -6.765   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   40                                             
CONECT    7    6                                                            
CONECT    8    6    9   42                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14   15   33                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   17   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   13   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   12   37   38                                             
CONECT   37   36                                                            
CONECT   38   36    9   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    6   41                                                  
CONECT   41   40                                                            
CONECT   42    8    4   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    2   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₂O₁₀

Average Mass

666.8930 Da

Monoisotopic Mass

666.43430 Da

IUPAC Name

(1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-3,4,7-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H62O10/c1-18(2)19(3)16-25-36(9,43)29-20-10-11-23-33(6)14-13-24(46-30-28(41)27(40)26(39)21(17-38)45-30)32(4,5)22(33)12-15-34(23,7)35(20,8)31(42)37(29,44)47-25/h18,20-31,38-44H,3,10-17H2,1-2,4-9H3/t20-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31-,33+,34-,35+,36+,37-/m1/s1

InChI Key

CXLUKLOGJDXOLM-RXLAIOQOSA-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

Not Available

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
Steroidal glycoside
20-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
14-alpha-methylsteroid
15-hydroxysteroid
Hydroxysteroid
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Hemiacetal
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.9	ALOGPS
logP	3.15	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.42 m³·mol⁻¹	ChemAxon
Polarizability	75.51 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

8874945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10699604

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol (NP0152504)

MOL for NP0152504 ((1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol)

3D MOL for NP0152504 ((1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol)

3D SDF for NP0152504 ((1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol)

3D-SDF for NP0152504 ((1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol)

PDB for NP0152504 ((1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol)

3D PDB for NP0152504 ((1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol)

SMILES for NP0152504 ((1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol)

INCHI for NP0152504 ((1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol)

Structure for NP0152504 ((1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol)

3D Structure for NP0152504 ((1r,2r,3r,4r,6r,7r,8s,9r,12r,13r,16s,18r)-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-16-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-3,4,7-triol)