NP-MRD: Showing NP-Card for 6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate (NP0322444)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 01:12:37 UTC

Updated at

2022-09-12 01:12:37 UTC

NP-MRD ID

NP0322444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate

Description

6-[(4,5-Dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate is found in Dicranopteris linearis. 6-[(4,5-Dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514242D          

 46 49  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 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
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -8.6943   -0.2173    2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3065    1.0150    2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469    1.6594    1.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5837    2.9474    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339    1.9720    2.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    0.6680    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250    1.2372   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649    0.4877   -1.0864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6758    0.3880   -2.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    1.4151   -1.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1181    2.8106   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    1.4426   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.0797   -0.6382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8275    0.0485    0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.0365   -0.0823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1114   -1.0642    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -1.2334    0.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4538   -1.7657   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -0.0228    0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4007   -0.0549   -0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -0.1346    0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2087   -1.3083    0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412   -1.4971    0.9651 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8130   -1.9355    2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -3.1448    2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943   -0.3489    1.0993 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9311   -0.1132   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2938   -0.0708   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    0.1864   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9642   -0.2554    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    0.9498    1.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2557    2.0330    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    1.0222    0.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1768    0.7513   -1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    1.2920    0.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4867    1.7019   -1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.2409    0.5640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4962    2.4200    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.9944   -0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7342   -1.3162    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -2.2731   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -2.5029   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235   -3.2432   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -3.2374   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560   -1.8612   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -0.8418   -0.8767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2072   -0.8820    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5675   -0.6247    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8724    1.5901    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7701    3.6881    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4258    3.3469    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0084    2.8092    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538    2.7810    3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4376    0.3915    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -0.2003    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    2.2465   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    1.5384    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254    1.3007   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091   -0.5188   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726    0.2151   -3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    0.9559   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    3.3913   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501    2.9305   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    3.3294   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    1.8343    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    2.1438   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    0.0082   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.0860   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -2.0582    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.2450   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -1.6462   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -2.8453   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -0.0558    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -0.1585    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -2.3540    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579   -1.1634    2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -2.1402    2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   -3.4264    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194   -0.5024    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4844    1.1646   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7028   -0.5634   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    0.3038   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504    0.9086    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    1.9699    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695    1.9916    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498    1.6133   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    2.0482    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    2.6719   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.9907    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    2.6379    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -0.6095    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   -2.3332    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -1.2401    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -3.3358   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.6803   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -2.9343   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   -4.1766   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -3.6041   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -4.0027    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -1.9049    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192   -1.7647   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162   -1.2849   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 19 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 13 39  1  0
 39 40  1  1
 39 46  1  0
 46 45  1  0
 45 44  1  0
 44 43  1  0
 43 41  2  0
 41 42  1  0
 46  8  1  0
  8  9  1  6
  8  7  1  0
  7  6  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  1
  3  2  1  0
  2  1  2  3
  8 10  1  0
 37 15  1  0
 41 39  1  0
 33 21  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
 10 61  1  6
 12 65  1  0
 12 66  1  0
 13 67  1  6
 15 68  1  6
 17 69  1  1
 18 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  1
 21 74  1  1
 23 75  1  6
 24 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  1
 29 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  1
 32 84  1  0
 33 85  1  6
 34 86  1  0
 35 87  1  1
 36 88  1  0
 37 89  1  1
 38 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 46102  1  6
 45100  1  0
 45101  1  0
 44 98  1  0
 44 99  1  0
 43 97  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
  7 56  1  0
  7 57  1  0
  6 54  1  0
  6 55  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  2 49  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1533004191514242D          

 46 49  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 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
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(OC2OC(C)C(OC3OC(CO)C(OC(C)=O)C(O)C3O)C(O)C2O)C2(C)C(CCC=C2C)C1(C)CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O12/c1-9-32(6,41)13-14-33(7)18(3)15-23(34(8)17(2)11-10-12-22(33)34)45-30-26(39)24(37)28(19(4)42-30)46-31-27(40)25(38)29(43-20(5)36)21(16-35)44-31/h9,11,18-19,21-31,35,37-41H,1,10,12-16H2,2-8H3

> <INCHI_KEY>
SLDGGCPOPCDAER-UHFFFAOYSA-N

> <FORMULA>
C34H56O12

> <MOLECULAR_WEIGHT>
656.81

> <EXACT_MASS>
656.377177243

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.18944633812306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.9620389513333354

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.551394712614787

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.971798418238327

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3979582238527426

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
166.10070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.131   2.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.120   3.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.941   4.796   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.300   2.817   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.110   4.986   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.584   6.433   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   19                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17                                                            
CONECT   19   10   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    6   19   26                                             
CONECT   26   25                                                            
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    2   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   33   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
6-[(4,5-Dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₆O₁₂

Average Mass

656.8100 Da

Monoisotopic Mass

656.37718 Da

IUPAC Name

6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate

Traditional Name

6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1CC(OC2OC(C)C(OC3OC(CO)C(OC(C)=O)C(O)C3O)C(O)C2O)C2(C)C(CCC=C2C)C1(C)CCC(C)(O)C=C

InChI Identifier

InChI=1S/C34H56O12/c1-9-32(6,41)13-14-33(7)18(3)15-23(34(8)17(2)11-10-12-22(33)34)45-30-26(39)24(37)28(19(4)42-30)46-31-27(40)25(38)29(43-20(5)36)21(16-35)44-31/h9,11,18-19,21-31,35,37-41H,1,10,12-16H2,2-8H3

InChI Key

SLDGGCPOPCDAER-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
Dicranopteris linearis	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
Clerodane diterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Primary alcohol
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	2.34	ALOGPS
logP	1.96	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.1 m³·mol⁻¹	ChemAxon
Polarizability	70.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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 6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate (NP0322444)

MOL for NP0322444 (6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate)

3D MOL for NP0322444 (6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate)

3D SDF for NP0322444 (6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate)

3D-SDF for NP0322444 (6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate)

PDB for NP0322444 (6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate)

3D PDB for NP0322444 (6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate)

SMILES for NP0322444 (6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate)

INCHI for NP0322444 (6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate)

Structure for NP0322444 (6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate)

3D Structure for NP0322444 (6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl acetate)