NP-MRD: Showing NP-Card for isoscopariusin M (NP0043159)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-21 00:38:38 UTC

Updated at

2021-06-30 00:18:41 UTC

NP-MRD ID

NP0043159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isoscopariusin M

Provided By

JEOL Database JEOL Logo

Description

Isoscoparin M belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. isoscopariusin M is found in Isodon scoparius. isoscopariusin M was first documented in 2013 (Zhou, M., et al.). Based on a literature review very few articles have been published on Isoscoparin M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102383D          

 52 54  0  0  0  0            999 V2000
   -4.2496   -3.6641   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -2.2075   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -1.3783   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.0293   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    0.7085   -2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.5028   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -0.1809    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5629    0.5047    0.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8028    2.0403    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    0.2643    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.1480    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.3435    2.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0225    0.3028    2.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3624   -0.0487    2.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4204    0.3929    3.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.4392   -0.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2088    0.6792   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.7901    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.5211   -1.7919 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9065    0.6130   -2.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4067    0.5367   -1.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7244   -1.6944    0.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1242   -3.9524   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -3.9056    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -4.2729   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273   -1.7117   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.0132    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    2.5666    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    2.4847   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.2835    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.0606    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -1.4205    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -0.0573    3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3885    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.1444    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    0.1460    3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.1200    4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.4674    3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    0.5694   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.6595    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.6749   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -2.0309   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -1.7809    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -2.6087    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -1.4752   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.5043   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    1.5833   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.5482   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.2619   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.4777   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.9442   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -2.2155    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 22  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 22  1  0  0  0  0
 10 21  1  0  0  0  0
  2  1  1  0  0  0  0
 10  8  1  0  0  0  0
  4  5  2  0  0  0  0
 11 12  1  0  0  0  0
 16 17  1  6  0  0  0
 12 13  1  0  0  0  0
 16 18  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  1  1  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  6  0  0  0
  7 27  1  1  0  0  0
  3 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.2496   -3.6641   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -2.2075   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -1.3783   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.0293   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    0.7085   -2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.5028   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -0.1809    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5629    0.5047    0.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8028    2.0403    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    0.2643    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.1480    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.3435    2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.3028    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -0.0487    2.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4204    0.3929    3.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.4392   -0.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2088    0.6792   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.7901    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.5211   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    0.6130   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.5367   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.6944    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242   -3.9524   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -3.9056    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -4.2729   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273   -1.7117   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.0132    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    2.5666    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    2.4847   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.2835    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.0606    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -1.4205    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -0.0573    3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3885    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.1444    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    0.1460    3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.1200    4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.4674    3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    0.5694   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.6595    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.6749   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -2.0309   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -1.7809    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -2.6087    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -1.4752   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.5043   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    1.5833   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.5482   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.2619   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.4777   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.9442   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -2.2155    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
  8  7  1  0
  7  6  1  0
 20 19  1  0
 20 21  1  0
 19 16  1  0
 16 11  1  0
  7 22  1  0
  6  4  1  0
  4  3  1  0
  3  2  2  0
  2 22  1  0
 10 21  1  0
  2  1  1  0
 10  8  1  0
  4  5  2  0
 11 12  1  0
 16 17  1  6
 12 13  1  0
 16 18  1  0
 13 14  1  0
  8  9  1  1
 14  8  1  0
 14 15  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 21 49  1  0
 21 50  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  6
  7 27  1  1
  3 26  1  0
 22 51  1  0
 22 52  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
M  END


  Mrv1652306212102383D          

 52 54  0  0  0  0            999 V2000
   -4.2496   -3.6641   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -2.2075   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -1.3783   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.0293   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    0.7085   -2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.5028   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -0.1809    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5629    0.5047    0.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8028    2.0403    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    0.2643    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.1480    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.3435    2.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0225    0.3028    2.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3624   -0.0487    2.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4204    0.3929    3.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.4392   -0.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2088    0.6792   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.7901    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.5211   -1.7919 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9065    0.6130   -2.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4067    0.5367   -1.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7244   -1.6944    0.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1242   -3.9524   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -3.9056    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -4.2729   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273   -1.7117   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.0132    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    2.5666    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    2.4847   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.2835    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.0606    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -1.4205    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -0.0573    3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3885    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.1444    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    0.1460    3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.1200    4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.4674    3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    0.5694   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.6595    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.6749   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -2.0309   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -1.7809    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -2.6087    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -1.4752   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.5043   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    1.5833   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.5482   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.2619   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.4777   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.9442   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -2.2155    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 22  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 22  1  0  0  0  0
 10 21  1  0  0  0  0
  2  1  1  0  0  0  0
 10  8  1  0  0  0  0
  4  5  2  0  0  0  0
 11 12  1  0  0  0  0
 16 17  1  6  0  0  0
 12 13  1  0  0  0  0
 16 18  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  1  1  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  6  0  0  0
  7 27  1  1  0  0  0
  3 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC1=O)[C@@]1(C2=C(C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-13-11-17(22-18(21)12-13)20(5)14(2)8-9-15-16(20)7-6-10-19(15,3)4/h12,14,17H,6-11H2,1-5H3/t14-,17+,20+/m1/s1

> <INCHI_KEY>
RVKOFNPKKTXOIG-LIVBEALHSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85546109896925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-4-methyl-6-[(1S,2R)-1,2,5,5-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.044986880333333

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.949151042599162

> <JCHEM_PKA_STRONGEST_BASIC>
-6.812202411469458

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
90.7504

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-4-methyl-6-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.2496   -3.6641   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -2.2075   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -1.3783   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.0293   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    0.7085   -2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.5028   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -0.1809    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5629    0.5047    0.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8028    2.0403    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    0.2643    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.1480    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.3435    2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.3028    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -0.0487    2.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4204    0.3929    3.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.4392   -0.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2088    0.6792   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.7901    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.5211   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    0.6130   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.5367   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.6944    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242   -3.9524   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -3.9056    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -4.2729   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273   -1.7117   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.0132    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    2.5666    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    2.4847   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.2835    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.0606    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -1.4205    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -0.0573    3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3885    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.1444    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    0.1460    3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.1200    4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.4674    3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    0.5694   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.6595    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.6749   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -2.0309   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -1.7809    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -2.6087    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -1.4752   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.5043   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    1.5833   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.5482   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.2619   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.4777   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.9442   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -2.2155    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
  8  7  1  0
  7  6  1  0
 20 19  1  0
 20 21  1  0
 19 16  1  0
 16 11  1  0
  7 22  1  0
  6  4  1  0
  4  3  1  0
  3  2  2  0
  2 22  1  0
 10 21  1  0
  2  1  1  0
 10  8  1  0
  4  5  2  0
 11 12  1  0
 16 17  1  6
 12 13  1  0
 16 18  1  0
 13 14  1  0
  8  9  1  1
 14  8  1  0
 14 15  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 21 49  1  0
 21 50  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  6
  7 27  1  1
  3 26  1  0
 22 51  1  0
 22 52  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.250  -3.664  -0.546  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.929  -2.208  -0.690  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.660  -1.378  -1.450  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.282   0.029  -1.664  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.860   0.709  -2.503  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.251   0.503  -0.928  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.853  -0.181   0.287  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.563   0.505   0.908  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.803   2.040   0.961  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.274   0.264   0.046  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.910  -0.148   0.574  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.097  -0.344   2.064  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.023   0.303   2.921  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.362  -0.049   2.377  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.420   0.393   3.399  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.164  -0.439  -0.285  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.209   0.679  -0.069  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.810  -1.790   0.093  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.818  -0.521  -1.792  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.907   0.613  -2.217  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.407   0.537  -1.450  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.724  -1.694   0.048  0.00  0.00           C+0
HETATM   23  H   UNK     0      -5.124  -3.952  -1.139  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.460  -3.906   0.501  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.404  -4.273  -0.881  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.527  -1.712  -2.009  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.688  -0.013   0.978  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.972   2.567   1.442  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.921   2.485  -0.032  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.719   2.284   1.509  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.061   0.061   2.391  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.116  -1.421   2.274  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.133  -0.057   3.952  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.169   1.389   2.958  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.408  -1.144   2.346  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.435   0.146   3.078  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.258  -0.120   4.354  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.371   1.467   3.601  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.053   0.569  -0.761  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.626   0.660   0.943  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.779   1.675  -0.224  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.641  -2.031  -0.581  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.219  -1.781   1.110  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.084  -2.609   0.032  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.320  -1.475  -2.014  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.732  -0.504  -2.400  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.387   1.583  -2.049  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.706   0.548  -3.293  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.007  -0.262  -1.899  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.934   1.478  -1.630  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.836  -1.944  -0.541  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.644  -2.216   1.007  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3   22    1                                                  
CONECT    3    4    2   26                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4                                                       
CONECT    7    8    6   22   27                                             
CONECT    8    7   10    9   14                                             
CONECT    9    8   28   29   30                                             
CONECT   10   11   21    8                                                  
CONECT   11   10   16   12                                                  
CONECT   12   11   13   31   32                                             
CONECT   13   12   14   33   34                                             
CONECT   14   13    8   15   35                                             
CONECT   15   14   36   37   38                                             
CONECT   16   19   11   17   18                                             
CONECT   17   16   39   40   41                                             
CONECT   18   16   42   43   44                                             
CONECT   19   20   16   45   46                                             
CONECT   20   19   21   47   48                                             
CONECT   21   20   10   49   50                                             
CONECT   22    7    2   51   52                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    7                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
   -4.2496   -3.6641   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -2.2075   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -1.3783   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.0293   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    0.7085   -2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.5028   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -0.1809    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5629    0.5047    0.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8028    2.0403    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    0.2643    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.1480    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.3435    2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.3028    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -0.0487    2.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4204    0.3929    3.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.4392   -0.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2088    0.6792   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.7901    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.5211   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    0.6130   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.5367   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.6944    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242   -3.9524   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -3.9056    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -4.2729   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273   -1.7117   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.0132    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    2.5666    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    2.4847   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.2835    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.0606    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -1.4205    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -0.0573    3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3885    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.1444    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    0.1460    3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.1200    4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.4674    3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    0.5694   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.6595    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.6749   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -2.0309   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -1.7809    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -2.6087    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -1.4752   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.5043   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    1.5833   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.5482   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.2619   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.4777   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.9442   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -2.2155    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
  8  7  1  0
  7  6  1  0
 20 19  1  0
 20 21  1  0
 19 16  1  0
 16 11  1  0
  7 22  1  0
  6  4  1  0
  4  3  1  0
  3  2  2  0
  2 22  1  0
 10 21  1  0
  2  1  1  0
 10  8  1  0
  4  5  2  0
 11 12  1  0
 16 17  1  6
 12 13  1  0
 16 18  1  0
 13 14  1  0
  8  9  1  1
 14  8  1  0
 14 15  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 21 49  1  0
 21 50  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  6
  7 27  1  1
  3 26  1  0
 22 51  1  0
 22 52  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

(6S)-4-methyl-6-[(1S,2R)-1,2,5,5-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-5,6-dihydro-2H-pyran-2-one

Traditional Name

(6S)-4-methyl-6-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]-5,6-dihydropyran-2-one

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC1=O)[C@@]1(C2=C(C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O2/c1-13-11-17(22-18(21)12-13)20(5)14(2)8-9-15-16(20)7-6-10-19(15,3)4/h12,14,17H,6-11H2,1-5H3/t14-,17+,20+/m1/s1

InChI Key

RVKOFNPKKTXOIG-LIVBEALHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Isodon scoparius	JEOL database	Zhou, M., et al, Org. Lett.,15 314 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.71	ALOGPS
logP	5.04	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.95	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.75 m³·mol⁻¹	ChemAxon
Polarizability	35.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

59650912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71520816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhou, M., et al. (2013). Zhou, M., et al, Org. Lett.,15 314 (2013). Org. Lett..

Showing NP-Card for isoscopariusin M (NP0043159)

MOL for NP0043159 (isoscopariusin M)

3D MOL for NP0043159 (isoscopariusin M)

3D SDF for NP0043159 (isoscopariusin M)

3D-SDF for NP0043159 (isoscopariusin M)

PDB for NP0043159 (isoscopariusin M)

3D PDB for NP0043159 (isoscopariusin M)

SMILES for NP0043159 (isoscopariusin M)

INCHI for NP0043159 (isoscopariusin M)

Structure for NP0043159 (isoscopariusin M)

3D Structure for NP0043159 (isoscopariusin M)