NP-MRD: Showing NP-Card for methyl lucidenate P (NP0005026)

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Record Information

Version

1.0

Created at

2020-12-09 02:23:25 UTC

Updated at

2021-07-15 16:50:50 UTC

NP-MRD ID

NP0005026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl lucidenate P

Provided By

NPAtlas

Description

methyl lucidenate P is found in Ganoderma lucidum. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on methyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]pentanoate (PMID: 14695801) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

 82 85  0  0  0  0            999 V2000
    9.5836   -0.3003   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.5898   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   -0.2747   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    0.2664   -2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -0.5722   -0.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9134   -0.1096   -0.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7363   -0.3688    0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0308    0.3904    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.0981   -0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4705   -0.7564   -1.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0227   -0.9596   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.7417   -2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.0278   -1.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5133    1.3696   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.3441   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    0.5725    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    1.3200    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    2.5037    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    0.6912    1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2547   -0.1623    2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.0357    3.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.9617    4.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.0119    4.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -0.1829    0.2293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1745   -1.6547    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    0.7998    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4899    0.4258    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    2.2609   -0.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5392    2.4452   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6537    1.4994   -0.6069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0368    1.6525    0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    0.0943   -0.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5987   -0.1084   -2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -0.9462   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.0379   -0.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2358   -1.4485   -0.7037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8172   -1.4992   -1.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2315   -2.7201   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759   -0.6006   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    0.8036   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -0.8210   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -1.6073    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684    0.1258    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -0.6510   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.9651   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -1.4689    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.3247    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    1.4143    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182   -0.1071    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.1478   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -1.7344   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -0.1889   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.0903   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.6770   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.3720   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.5223    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -1.8586    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -1.2832    5.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -0.5208    5.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.8640    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -2.3007   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.8173    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.0380    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    1.3552    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -0.2674    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    2.7777    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    2.7766   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.4834   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.3068   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    1.7985   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8186    2.2138    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515    0.2065   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    0.4128   -3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -1.2001   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -1.8094    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -1.4047   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -0.4949    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.3313   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -1.7092    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -2.1990   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -1.3820   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.4474   -0.9943 H   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 16 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 24  9  1  0  0  0  0
 35 26  1  0  0  0  0
 24 13  1  0  0  0  0
 37 15  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 19 56  1  1  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  6  0  0  0
 31 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  6  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  6  0  0  0
 38 82  1  0  0  0  0
M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    9.5836   -0.3003   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.5898   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   -0.2747   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    0.2664   -2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -0.5722   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -0.1096   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -0.3688    0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0308    0.3904    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.0981   -0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4705   -0.7564   -1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.9596   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.7417   -2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.0278   -1.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5133    1.3696   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.3441   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    0.5725    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    1.3200    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    2.5037    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    0.6912    1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2547   -0.1623    2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.0357    3.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.9617    4.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.0119    4.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -0.1829    0.2293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1745   -1.6547    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    0.7998    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4899    0.4258    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    2.2609   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    2.4452   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    1.4994   -0.6069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0368    1.6525    0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    0.0943   -0.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5987   -0.1084   -2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -0.9462   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.0379   -0.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2358   -1.4485   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -1.4992   -1.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2315   -2.7201   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759   -0.6006   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    0.8036   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -0.8210   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -1.6073    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684    0.1258    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -0.6510   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.9651   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -1.4689    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.3247    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    1.4143    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182   -0.1071    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.1478   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -1.7344   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -0.1889   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.0903   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.6770   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.3720   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.5223    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -1.8586    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -1.2832    5.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -0.5208    5.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.8640    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -2.3007   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.8173    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.0380    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    1.3552    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -0.2674    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    2.7777    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    2.7766   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.4834   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.3068   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    1.7985   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8186    2.2138    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515    0.2065   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    0.4128   -3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -1.2001   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -1.8094    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -1.4047   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -0.4949    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.3313   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -1.7092    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -2.1990   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -1.3820   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.4474   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  1
 16 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 24  9  1  0
 35 26  1  0
 24 13  1  0
 37 15  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 10 51  1  0
 10 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 19 56  1  1
 22 57  1  0
 22 58  1  0
 22 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  6
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  6
 36 79  1  0
 36 80  1  0
 37 81  1  6
 38 82  1  0
M  END


  Mrv1652307012118003D          

 82 85  0  0  0  0            999 V2000
    9.5836   -0.3003   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.5898   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   -0.2747   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    0.2664   -2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -0.5722   -0.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9134   -0.1096   -0.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7363   -0.3688    0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0308    0.3904    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.0981   -0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4705   -0.7564   -1.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0227   -0.9596   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.7417   -2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.0278   -1.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5133    1.3696   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.3441   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    0.5725    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    1.3200    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    2.5037    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    0.6912    1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2547   -0.1623    2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.0357    3.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.9617    4.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.0119    4.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -0.1829    0.2293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1745   -1.6547    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    0.7998    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4899    0.4258    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    2.2609   -0.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5392    2.4452   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6537    1.4994   -0.6069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0368    1.6525    0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    0.0943   -0.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5987   -0.1084   -2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -0.9462   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.0379   -0.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2358   -1.4485   -0.7037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8172   -1.4992   -1.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2315   -2.7201   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759   -0.6006   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    0.8036   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -0.8210   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -1.6073    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684    0.1258    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -0.6510   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.9651   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -1.4689    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.3247    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    1.4143    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182   -0.1071    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.1478   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -1.7344   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -0.1889   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.0903   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.6770   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.3720   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.5223    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -1.8586    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -1.2832    5.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -0.5208    5.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.8640    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -2.3007   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.8173    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.0380    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    1.3552    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -0.2674    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    2.7777    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    2.7766   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.4834   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.3068   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    1.7985   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8186    2.2138    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515    0.2065   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    0.4128   -3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -1.2001   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -1.8094    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -1.4047   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -0.4949    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.3313   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -1.7092    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -2.1990   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -1.3820   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.4474   -0.9943 H   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 16 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 24  9  1  0  0  0  0
 35 26  1  0  0  0  0
 24 13  1  0  0  0  0
 37 15  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 19 56  1  1  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  6  0  0  0
 31 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  6  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  6  0  0  0
 38 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O8/c1-15(9-10-22(35)37-8)17-13-21(34)30(7)23-18(32)14-19-27(3,4)20(33)11-12-28(19,5)24(23)25(36)26(29(17,30)6)38-16(2)31/h15,17-20,26,32-33H,9-14H2,1-8H3/t15-,17-,18+,19+,20+,26-,28+,29+,30+/m1/s1

> <INCHI_KEY>
PDTQBYSKJSRZCH-YQUZSDLJSA-N

> <FORMULA>
C30H44O8

> <MOLECULAR_WEIGHT>
532.674

> <EXACT_MASS>
532.303618377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.770517771650375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.9223370269999993

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.65416264895169

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.506632293833878

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070044586844486

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
139.7702

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    9.5836   -0.3003   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.5898   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   -0.2747   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    0.2664   -2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -0.5722   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -0.1096   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -0.3688    0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0308    0.3904    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.0981   -0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4705   -0.7564   -1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.9596   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.7417   -2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.0278   -1.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5133    1.3696   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.3441   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0765    0.7998    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4899    0.4258    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    2.2609   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    2.4452   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    1.4994   -0.6069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0368    1.6525    0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    0.0943   -0.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5987   -0.1084   -2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -0.9462   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.0379   -0.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2358   -1.4485   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -1.4992   -1.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2315   -2.7201   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759   -0.6006   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    0.8036   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -0.8210   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -1.6073    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684    0.1258    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -0.6510   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.9651   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -1.4689    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.3247    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    1.4143    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182   -0.1071    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.1478   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -1.7344   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -0.1889   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.0903   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.6770   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.3720   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.5223    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -1.8586    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -1.2832    5.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -0.5208    5.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.8640    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -2.3007   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.8173    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.0380    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    1.3552    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -0.2674    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    2.7777    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    2.7766   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.4834   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.3068   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    1.7985   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8186    2.2138    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515    0.2065   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    0.4128   -3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -1.2001   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -1.8094    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -1.4047   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -0.4949    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.3313   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -1.7092    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -2.1990   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -1.3820   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.4474   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  1
 16 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 24  9  1  0
 35 26  1  0
 24 13  1  0
 37 15  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
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  9 50  1  6
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 14 53  1  0
 14 54  1  0
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 19 56  1  1
 22 57  1  0
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 27 64  1  0
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 29 68  1  0
 29 69  1  0
 30 70  1  6
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  6
 36 79  1  0
 36 80  1  0
 37 81  1  6
 38 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.584  -0.300  -1.752  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.617  -0.590  -0.787  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.278  -0.275  -1.024  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.008   0.266  -2.122  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.222  -0.572  -0.010  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.913  -0.110  -0.583  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.736  -0.369   0.371  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.031   0.390   1.631  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.526   0.098  -0.363  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.470  -0.756  -1.648  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.023  -0.960  -1.912  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.562  -1.742  -2.695  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.336  -0.028  -1.034  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.513   1.370  -1.606  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.069  -0.344  -0.731  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.617   0.573   0.095  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.636   1.320   0.872  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.917   2.504   1.185  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.680   0.691   1.291  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.255  -0.162   2.370  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.532   0.036   3.683  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.009  -0.962   4.680  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.195   1.012   4.040  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.206  -0.183   0.229  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.175  -1.655   0.617  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.076   0.800   0.204  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.490   0.426   1.593  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.401   2.261  -0.043  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.539   2.445  -0.992  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.654   1.499  -0.607  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.037   1.653   0.700  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.205   0.094  -0.949  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.599  -0.108  -2.422  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.968  -0.946  -0.168  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.730  -0.038  -0.866  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.236  -1.448  -0.704  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.817  -1.499  -1.244  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.232  -2.720  -1.033  0.00  0.00           O+0
HETATM   39  H   UNK     0      10.576  -0.601  -1.374  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.576   0.804  -1.954  0.00  0.00           H+0
HETATM   41  H   UNK     0       9.377  -0.821  -2.697  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.220  -1.607   0.322  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.468   0.126   0.844  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.684  -0.651  -1.518  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.909   0.965  -0.830  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.763  -1.469   0.548  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.227   0.325   2.378  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.354   1.414   1.396  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.918  -0.107   2.121  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.697   1.148  -0.670  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.962  -1.734  -1.471  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.951  -0.189  -2.480  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.903   2.090  -0.891  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.494   1.677  -1.973  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.198   1.372  -2.488  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.294   1.522   1.634  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.375  -1.859   4.175  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.795  -1.283   5.386  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.876  -0.521   5.223  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.951  -1.864   1.388  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.366  -2.301  -0.236  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.204  -1.817   1.127  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.644  -0.038   2.183  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.736   1.355   2.176  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.321  -0.267   1.665  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.680   2.778   0.914  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.509   2.777  -0.504  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.921   3.483  -0.859  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.276   2.307  -2.048  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.541   1.799  -1.239  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.819   2.214   0.836  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.652   0.207  -2.584  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.884   0.413  -3.097  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.461  -1.200  -2.614  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.340  -1.809   0.136  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.803  -1.405  -0.776  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.511  -0.495   0.714  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.294   0.331  -1.842  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.242  -1.709   0.377  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.860  -2.199  -1.224  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.926  -1.382  -2.362  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.878  -3.447  -0.994  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   42   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8    9   46                                             
CONECT    8    7   47   48   49                                             
CONECT    9    7   10   24   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   24                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   16   37                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24   56                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   57   58   59                                             
CONECT   23   21                                                            
CONECT   24   19   25    9   13                                             
CONECT   25   24   60   61   62                                             
CONECT   26   16   27   28   35                                             
CONECT   27   26   63   64   65                                             
CONECT   28   26   29   66   67                                             
CONECT   29   28   30   68   69                                             
CONECT   30   29   31   32   70                                             
CONECT   31   30   71                                                       
CONECT   32   30   33   34   35                                             
CONECT   33   32   72   73   74                                             
CONECT   34   32   75   76   77                                             
CONECT   35   32   36   26   78                                             
CONECT   36   35   37   79   80                                             
CONECT   37   36   38   15   81                                             
CONECT   38   37   82                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   19                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
    9.5836   -0.3003   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.5898   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7363   -0.3688    0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0308    0.3904    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.0981   -0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4705   -0.7564   -1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.9596   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3364   -0.0278   -1.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5133    1.3696   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6357    1.3200    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    2.5037    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7364    1.3552    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -0.2674    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    2.7777    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9211    3.4834   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5409    1.7985   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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 38 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pentanoic acid	Generator
Methyl lucidenic acid p	Generator

Chemical Formula

C₃₀H₄₄O₈

Average Mass

532.6740 Da

Monoisotopic Mass

532.30362 Da

IUPAC Name

methyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

Traditional Name

methyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O

InChI Identifier

InChI=1S/C30H44O8/c1-15(9-10-22(35)37-8)17-13-21(34)30(7)23-18(32)14-19-27(3,4)20(33)11-12-28(19,5)24(23)25(36)26(29(17,30)6)38-16(2)31/h15,17-20,26,32-33H,9-14H2,1-8H3/t15-,17-,18+,19+,20+,26-,28+,29+,30+/m1/s1

InChI Key

PDTQBYSKJSRZCH-YQUZSDLJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ganoderma lucidum	NPAtlas	14695801

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.26	ALOGPS
logP	2.92	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.77 m³·mol⁻¹	ChemAxon
Polarizability	58.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011538

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9378462

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11203394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iwatsuki K, Akihisa T, Tokuda H, Ukiya M, Oshikubo M, Kimura Y, Asano T, Nomura A, Nishino H: Lucidenic acids P and Q, methyl lucidenate P, and other triterpenoids from the fungus Ganoderma lucidum and their inhibitory effects on Epstein-Barr virus activation. J Nat Prod. 2003 Dec;66(12):1582-5. doi: 10.1021/np0302293. [PubMed:14695801 ]
Authors unspecified: Medicinal Mushrooms (PDQ(R)): Patient Version. 2002. [PubMed:28267306 ]
Authors unspecified: Nutrition in Cancer Care (PDQ(R)): Patient Version. 2002. [PubMed:26389440 ]
Authors unspecified: Lung Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:26389428 ]
Authors unspecified: Colorectal Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389376 ]

Showing NP-Card for methyl lucidenate P (NP0005026)

MOL for NP0005026 (methyl lucidenate P)

3D MOL for NP0005026 (methyl lucidenate P)

3D SDF for NP0005026 (methyl lucidenate P)

3D-SDF for NP0005026 (methyl lucidenate P)

PDB for NP0005026 (methyl lucidenate P)

3D PDB for NP0005026 (methyl lucidenate P)

SMILES for NP0005026 (methyl lucidenate P)

INCHI for NP0005026 (methyl lucidenate P)

Structure for NP0005026 (methyl lucidenate P)

3D Structure for NP0005026 (methyl lucidenate P)