NP-MRD: Showing NP-Card for methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate (NP0322035)

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Record Information

Version

2.0

Created at

2022-09-12 00:34:34 UTC

Updated at

2022-09-12 00:34:34 UTC

NP-MRD ID

NP0322035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate

Description

Methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-2,5-dihydrofuran-3-yl)hexanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate is found in Andrographis paniculata. Methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-2,5-dihydrofuran-3-yl)hexanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517152D          

 50 54  0  0  0  0            999 V2000
    1.3617   -6.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -6.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -4.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -4.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -5.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -6.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -7.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -7.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -7.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -6.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -6.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -5.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828   -6.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -5.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318   -4.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -4.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -5.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -6.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -4.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -1.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -2.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.0580    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 29 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
   -2.1145   -0.4822   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    0.1553   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    0.1268   -3.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -0.0090   -2.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613   -0.1845   -1.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1630    1.0254   -0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4407    2.3204   -1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882    1.0671    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913    1.1916    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789    0.4023   -0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6891    1.2019   -0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0874   -0.6195   -0.9266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9620   -1.8236    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9966   -1.1215   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2081   -1.4922   -1.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    0.7886   -0.7697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8923    1.9969   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    1.8388   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    1.8375    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    1.7226    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    0.4809    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -0.3514    2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    0.2740    2.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5034    0.3985    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -0.5013    0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4942   -1.9397    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -2.6721    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -2.6682    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -2.0086    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -0.5432   -0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0156   -0.1223   -1.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2886    1.3880   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3625   -0.7586   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111   -2.1276   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247   -0.3827   -2.5720 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2871    0.6839   -3.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -0.5314   -3.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.9298   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -0.1403   -0.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3711    1.3018   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -0.7413    3.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.5098    3.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -2.4108    4.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -2.0669    5.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -1.0669    4.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.6129    4.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    1.9779    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.9634    3.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    2.1251    2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    2.2555    3.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -0.5206   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.9726   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.7695   -3.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    0.9978   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.9349   -3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2248    0.8355   -3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -1.0473   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    3.1363   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    2.4086   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    2.5503   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    0.2570    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    2.0389    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284    0.9555    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3735    2.2790    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6468   -0.1840    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9389    2.0356   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040   -1.8235    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5879   -1.7332    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0931   -2.7851   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2605   -0.3127   -2.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5818   -2.0207   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0476   -1.9402   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -0.0060    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    2.8250   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252    2.4915    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    1.7241   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    2.6316    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    1.7139    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    1.2703    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    0.2213    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    1.4882    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.3063   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -3.7564    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -2.1430    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   -3.0872    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -3.6264   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   -2.2549    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -2.4855   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -0.0020    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3990    1.6021   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1245    1.7142    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8183    1.9920   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -0.3833   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7738   -0.3805    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1987   -2.4128   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058   -1.2895   -2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623    0.4393   -4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -1.3459   -3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.3660   -3.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.7307   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -1.9985   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    2.0141   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    1.5991   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    1.5225   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -1.4398    3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -3.4610    4.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5872    2.0631    3.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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 38100  1  0
 38101  1  0
 40102  1  0
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 42105  1  0
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 18 76  1  0
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 16 73  1  1
  1 51  1  0
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  8 61  1  0
  8 62  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
M  END


  Mrv1533004241517152D          

 50 54  0  0  0  0            999 V2000
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    0.6528   -6.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4959   -6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2266   -7.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9261   -6.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -5.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828   -6.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3318   -4.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -4.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -5.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -6.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -4.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -1.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -2.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.0580    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 29 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0322035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CC(=O)C(CC1C(=C)CCC2C(C)(CO)C(O)CCC12C)C1=CCOC1=O)=CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O9/c1-24-8-12-32-38(3,17-14-34(45)40(32,5)22-42)29(24)11-10-26(36(47)49-7)20-31(44)28(27-16-19-50-37(27)48)21-30-25(2)9-13-33-39(30,4)18-15-35(46)41(33,6)23-43/h10,16,28-30,32-35,42-43,45-46H,1-2,8-9,11-15,17-23H2,3-7H3

> <INCHI_KEY>
XROWRFVLPINXAN-UHFFFAOYSA-N

> <FORMULA>
C41H60O9

> <MOLECULAR_WEIGHT>
696.922

> <EXACT_MASS>
696.423733512

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.20673454576139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-2,5-dihydrofuran-3-yl)hexanoate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.692118632666666

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.486358432012501

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.10530514743163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785455404873648

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
192.43730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5H-furan-3-yl)hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.542 -12.258   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.218 -11.471   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.239  -9.931   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.583  -9.178   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.085  -9.143   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.428  -9.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.449 -11.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.792 -12.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.813 -13.728   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.489 -14.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.156 -14.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.480 -13.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.459 -12.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.783 -11.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.329 -12.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.296 -11.078   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.301 -12.244   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.763  -9.825   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.086  -9.038   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.419  -9.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.095  -9.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.116 -11.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.772 -10.648   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.064  -7.603   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.279  -6.851   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.603  -7.639   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.300  -5.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.643  -4.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.664  -3.019   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.394  -2.443   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.189  -2.050   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.361  -0.692   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.704   0.061   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.028  -0.727   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.372   0.026   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.397   1.218   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.377   1.192   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.869   2.646   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.695  -0.762   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.039  -0.010   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.675  -2.302   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.331  -3.054   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.008  -2.267   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.987  -3.807   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.024  -4.524   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.439  -5.131   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.454  -3.974   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.666  -2.650   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.164  -2.990   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.994  -1.975   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   16   18                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8   13   23                                             
CONECT   23   22                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   43                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   37   39                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   29   34   44                                             
CONECT   44   43                                                            
CONECT   45   27   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-2,5-dihydrofuran-3-yl)hexanoic acid	Generator

Chemical Formula

C₄₁H₆₀O₉

Average Mass

696.9220 Da

Monoisotopic Mass

696.42373 Da

IUPAC Name

methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-2,5-dihydrofuran-3-yl)hexanoate

Traditional Name

methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5H-furan-3-yl)hexanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC(=O)C(CC1C(=C)CCC2C(C)(CO)C(O)CCC12C)C1=CCOC1=O)=CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C

InChI Identifier

InChI=1S/C41H60O9/c1-24-8-12-32-38(3,17-14-34(45)40(32,5)22-42)29(24)11-10-26(36(47)49-7)20-31(44)28(27-16-19-50-37(27)48)21-30-25(2)9-13-33-39(30,4)18-15-35(46)41(33,6)23-43/h10,16,28-30,32-35,42-43,45-46H,1-2,8-9,11-15,17-23H2,3-7H3

InChI Key

XROWRFVLPINXAN-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
Andrographis paniculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Labdane diterpenoid
Diterpenoid
Clerodane diterpenoid
Gamma-keto acid
Fatty acid ester
2-furanone
Dicarboxylic acid or derivatives
Fatty acyl
Keto acid
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
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	4.37	ALOGPS
logP	4.69	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	192.44 m³·mol⁻¹	ChemAxon
Polarizability	77.21 Å³	ChemAxon
Number of Rings	5	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 methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate (NP0322035)

MOL for NP0322035 (methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate)

3D MOL for NP0322035 (methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate)

3D SDF for NP0322035 (methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate)

3D-SDF for NP0322035 (methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate)

PDB for NP0322035 (methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate)

3D PDB for NP0322035 (methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate)

SMILES for NP0322035 (methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate)

INCHI for NP0322035 (methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate)

Structure for NP0322035 (methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate)

3D Structure for NP0322035 (methyl 6-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-2-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethylidene}-4-oxo-5-(2-oxo-5h-furan-3-yl)hexanoate)