NP-MRD: Showing NP-Card for epi-4-udalactarane B (NP0036913)

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Record Information

Version

2.0

Created at

2021-06-20 19:57:50 UTC

Updated at

2021-06-30 00:08:49 UTC

NP-MRD ID

NP0036913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

epi-4-udalactarane B

Provided By

JEOL Database JEOL Logo

Description

(3R)-1-Oxo-3beta-[[(2aR)-2abeta-hydroxy-3,5,7abeta-trimethyl-2,2a,4,5,6,6aalpha,7,7a-octahydro-1H-cyclobuta[f]indene-5beta-yl]methoxy]-6,6-dimethyl-3aalpha,8aalpha-methano-3,3a,5,6,7,7aalpha,8,8a-octahydro-1H-indeno[5,6-c]furan-4-carbaldehyde belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. epi-4-udalactarane B is found in Phlebia uda. epi-4-udalactarane B was first documented in 2012 (Schuffler, A., et al.). Based on a literature review very few articles have been published on (3R)-1-Oxo-3beta-[[(2aR)-2abeta-hydroxy-3,5,7abeta-trimethyl-2,2a,4,5,6,6aalpha,7,7a-octahydro-1H-cyclobuta[f]indene-5beta-yl]methoxy]-6,6-dimethyl-3aalpha,8aalpha-methano-3,3a,5,6,7,7aalpha,8,8a-octahydro-1H-indeno[5,6-c]furan-4-carbaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121573D          

 75 81  0  0  0  0            999 V2000
   -4.6999   -1.9179    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -1.4977    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.8432    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3201   -1.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2950    0.5021   -1.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2534   -0.3427   -2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.7781   -2.1715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4189    2.5520   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    3.7564   -3.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6754    3.4463   -4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    3.8314   -5.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    3.5999   -6.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    4.6565   -4.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7773    4.3799   -3.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3942    4.9750   -2.6840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7309    4.3581   -2.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8978    4.7644   -0.8006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4273    6.2049   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    3.8200   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    4.6545   -0.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5617    4.7865   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.6985   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    4.5857   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    4.6894   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    4.7184   -2.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6662    5.9742   -3.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7886    0.8399    0.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0957   -0.4173    0.8578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1054   -0.1970    2.3630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7702   -1.3723    3.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8202   -1.0823    4.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -2.8046    2.8244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6625   -3.3075    2.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1479   -1.8388    2.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2998   -1.4831    3.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -2.9723    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -1.3194    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -1.8055   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.1393   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    0.3145   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.1790   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -0.5545   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.3067   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    1.5172   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    2.3767   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    4.2263   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.2915   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    4.7691   -4.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    6.0537   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    3.2649   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511    4.7201   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    6.3064   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    6.4848    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    6.9375   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    4.0751    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    3.8738   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    2.7787   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    3.6741    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    5.4340    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    4.4270    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    6.3397   -4.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    6.7755   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.0833    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    1.7036    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.1858    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    0.7276    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.0579    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -1.8940    5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -0.1624    4.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -0.9580    5.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -3.2666    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -2.9271    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -4.0040    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -3.7757    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -0.5213    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 28  3  1  0  0  0  0
 21 22  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 25 22  1  1  0  0  0
 15 21  1  0  0  0  0
  3  2  2  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 20  1  0  0  0  0
 20 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 29 30  1  0  0  0  0
 15 49  1  6  0  0  0
 34 35  1  1  0  0  0
 17 18  1  6  0  0  0
 34  2  1  0  0  0  0
 17 19  1  0  0  0  0
 30 31  1  1  0  0  0
 22 23  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  2  0  0  0  0
 28 65  1  1  0  0  0
 23 60  1  0  0  0  0
 25 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5 27  1  0  0  0  0
  5  7  1  0  0  0  0
 27 28  1  0  0  0  0
 13 11  1  6  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 25  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
  9  8  1  0  0  0  0
 34 30  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 35 75  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
  9 46  1  1  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
   -4.6999   -1.9179    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -1.4977    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.8432    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3201   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    0.5021   -1.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2534   -0.3427   -2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.7781   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    2.5520   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    3.7564   -3.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6754    3.4463   -4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    3.8314   -5.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    3.5999   -6.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    4.6565   -4.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7773    4.3799   -3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    4.9750   -2.6840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7309    4.3581   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    4.7644   -0.8006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4273    6.2049   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    3.8200   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    4.6545   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    4.7865   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.6985   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    4.5857   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    4.6894   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    4.7184   -2.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6662    5.9742   -3.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    0.8399    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -0.4173    0.8578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1054   -0.1970    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.3723    3.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8202   -1.0823    4.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -2.8046    2.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -3.3075    2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -1.8388    2.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2998   -1.4831    3.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -2.9723    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -1.3194    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -1.8055   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.1393   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    0.3145   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.1790   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -0.5545   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.3067   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    1.5172   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    2.3767   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    4.2263   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.2915   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    4.7691   -4.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    6.0537   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    3.2649   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511    4.7201   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    6.3064   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    6.4848    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    6.9375   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    4.0751    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    3.8738   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    2.7787   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    3.6741    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    5.4340    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    4.4270    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    6.3397   -4.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    6.7755   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.0833    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    1.7036    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.1858    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    0.7276    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.0579    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -1.8940    5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -0.1624    4.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -0.9580    5.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -3.2666    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -2.9271    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -4.0040    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -3.7757    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -0.5213    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 28  3  1  0
 21 22  2  0
 15 14  1  0
 14 13  1  0
 25 22  1  1
 15 21  1  0
  3  2  2  0
 28 29  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 21 20  1  0
 20 17  1  0
 17 16  1  0
 16 15  1  0
 29 30  1  0
 15 49  1  6
 34 35  1  1
 17 18  1  6
 34  2  1  0
 17 19  1  0
 30 31  1  1
 22 23  1  0
  3  4  1  0
 23 24  2  0
 28 65  1  1
 23 60  1  0
 25 13  1  0
  4  5  1  0
  5  6  1  6
  5 27  1  0
  5  7  1  0
 27 28  1  0
 13 11  1  6
 11 10  1  0
 10  9  1  0
  9 25  1  0
  7  8  1  0
 11 12  2  0
  9  8  1  0
 34 30  1  0
 25 26  1  0
 13 26  1  0
 29 66  1  0
 29 67  1  0
  4 39  1  0
  4 40  1  0
 27 63  1  0
 27 64  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 14 47  1  0
 14 48  1  0
 20 58  1  0
 20 59  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
  9 46  1  1
 26 61  1  0
 26 62  1  0
M  END


  Mrv1652306202121573D          

 75 81  0  0  0  0            999 V2000
   -4.6999   -1.9179    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -1.4977    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.8432    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3201   -1.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2950    0.5021   -1.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2534   -0.3427   -2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.7781   -2.1715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4189    2.5520   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    3.7564   -3.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6754    3.4463   -4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    3.8314   -5.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    3.5999   -6.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    4.6565   -4.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7773    4.3799   -3.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3942    4.9750   -2.6840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7309    4.3581   -2.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8978    4.7644   -0.8006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4273    6.2049   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    3.8200   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    4.6545   -0.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5617    4.7865   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.6985   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    4.5857   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    4.6894   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    4.7184   -2.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6662    5.9742   -3.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7886    0.8399    0.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0957   -0.4173    0.8578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1054   -0.1970    2.3630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7702   -1.3723    3.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8202   -1.0823    4.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -2.8046    2.8244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6625   -3.3075    2.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1479   -1.8388    2.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2998   -1.4831    3.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -2.9723    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -1.3194    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -1.8055   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.1393   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    0.3145   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.1790   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -0.5545   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.3067   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    1.5172   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    2.3767   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    4.2263   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.2915   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    4.7691   -4.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    6.0537   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    3.2649   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511    4.7201   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    6.3064   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    6.4848    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    6.9375   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    4.0751    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    3.8738   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    2.7787   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    3.6741    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    5.4340    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    4.4270    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    6.3397   -4.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    6.7755   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.0833    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    1.7036    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.1858    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    0.7276    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.0579    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -1.8940    5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -0.1624    4.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -0.9580    5.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -3.2666    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -2.9271    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -4.0040    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -3.7757    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -0.5213    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 28  3  1  0  0  0  0
 21 22  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 25 22  1  1  0  0  0
 15 21  1  0  0  0  0
  3  2  2  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 20  1  0  0  0  0
 20 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 29 30  1  0  0  0  0
 15 49  1  6  0  0  0
 34 35  1  1  0  0  0
 17 18  1  6  0  0  0
 34  2  1  0  0  0  0
 17 19  1  0  0  0  0
 30 31  1  1  0  0  0
 22 23  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  2  0  0  0  0
 28 65  1  1  0  0  0
 23 60  1  0  0  0  0
 25 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5 27  1  0  0  0  0
  5  7  1  0  0  0  0
 27 28  1  0  0  0  0
 13 11  1  6  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 25  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
  9  8  1  0  0  0  0
 34 30  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 35 75  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
  9 46  1  1  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=C3C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[C@]4([H])OC(=O)[C@@]56C([H])([H])[C@@]45C(C([H])=O)=C4C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C6([H])[H])C([H])([H])[C@@]3([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O5/c1-17-20-13-26(4,9-19(20)10-27(5)6-7-30(17,27)33)16-34-24-29-15-28(29,23(32)35-24)11-18-8-25(2,3)12-21(18)22(29)14-31/h14,18-19,24,33H,6-13,15-16H2,1-5H3/t18-,19-,24+,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
JVSGWCCMXPFMRE-NDCOXDJSSA-N

> <FORMULA>
C30H40O5

> <MOLECULAR_WEIGHT>
480.645

> <EXACT_MASS>
480.287574388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.474443785644134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7S,9S,12R)-12-{[(2aS,3aS,5S,7aR)-7a-hydroxy-2a,5,7-trimethyl-1H,2H,2aH,3H,3aH,4H,5H,6H,7aH-cyclobuta[f]inden-5-yl]methoxy}-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]tridec-2-ene-2-carbaldehyde

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.092264261000002

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.70704464481052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.739811890344856

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
132.18980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S,9S,12R)-12-{[(2aR,5S,6aS,7aS)-2a-hydroxy-3,5,7a-trimethyl-1H,2H,4H,6H,6aH,7H-cyclobuta[f]inden-5-yl]methoxy}-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]tridec-2-ene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
   -4.6999   -1.9179    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -1.4977    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.8432    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3201   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    0.5021   -1.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2534   -0.3427   -2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.7781   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    2.5520   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    3.7564   -3.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6754    3.4463   -4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    3.8314   -5.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    3.5999   -6.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    4.6565   -4.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7773    4.3799   -3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    4.9750   -2.6840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7309    4.3581   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    4.7644   -0.8006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4273    6.2049   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    3.8200   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    4.6545   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    4.7865   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.6985   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    4.5857   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    4.6894   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    4.7184   -2.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6662    5.9742   -3.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    0.8399    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -0.4173    0.8578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1054   -0.1970    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.3723    3.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8202   -1.0823    4.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -2.8046    2.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -3.3075    2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -1.8388    2.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2998   -1.4831    3.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5088   -1.3194    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -1.8055   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.1393   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    0.3145   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.1790   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -0.5545   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.3067   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    1.5172   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    2.3767   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    4.2263   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.2915   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    4.7691   -4.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    6.0537   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    3.2649   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511    4.7201   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    6.3064   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    6.4848    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    6.9375   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    4.0751    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    3.8738   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    2.7787   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    3.6741    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    5.4340    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    4.4270    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    6.3397   -4.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    6.7755   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.0833    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    1.7036    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.1858    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    0.7276    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.0579    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -1.8940    5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -0.1624    4.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -0.9580    5.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -3.2666    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -2.9271    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -4.0040    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -3.7757    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -0.5213    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 28  3  1  0
 21 22  2  0
 15 14  1  0
 14 13  1  0
 25 22  1  1
 15 21  1  0
  3  2  2  0
 28 29  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 21 20  1  0
 20 17  1  0
 17 16  1  0
 16 15  1  0
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 15 49  1  6
 34 35  1  1
 17 18  1  6
 34  2  1  0
 17 19  1  0
 30 31  1  1
 22 23  1  0
  3  4  1  0
 23 24  2  0
 28 65  1  1
 23 60  1  0
 25 13  1  0
  4  5  1  0
  5  6  1  6
  5 27  1  0
  5  7  1  0
 27 28  1  0
 13 11  1  6
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 10  9  1  0
  9 25  1  0
  7  8  1  0
 11 12  2  0
  9  8  1  0
 34 30  1  0
 25 26  1  0
 13 26  1  0
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 29 67  1  0
  4 39  1  0
  4 40  1  0
 27 63  1  0
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 32 71  1  0
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 33 73  1  0
 33 74  1  0
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 31 68  1  0
 31 69  1  0
 31 70  1  0
  6 41  1  0
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  7 44  1  0
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  9 46  1  1
 26 61  1  0
 26 62  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.700  -1.918   0.427  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.374  -1.498   1.002  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.428  -0.843   0.301  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.577  -0.320  -1.111  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.295   0.502  -1.371  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.253  -0.343  -2.134  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.608   1.778  -2.172  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.419   2.552  -2.315  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.652   3.756  -3.045  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.675   3.446  -4.450  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.496   3.831  -5.027  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.836   3.600  -6.175  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.293   4.657  -4.081  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.777   4.380  -3.952  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.394   4.975  -2.684  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.731   4.358  -2.280  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.898   4.764  -0.801  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.427   6.205  -0.674  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.862   3.820  -0.076  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.464   4.654  -0.231  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.562   4.787  -1.433  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.216   4.699  -1.503  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.444   4.586  -0.224  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.778   4.689  -0.190  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.498   4.718  -2.809  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.666   5.974  -3.656  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.789   0.840   0.047  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.096  -0.417   0.858  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.105  -0.197   2.363  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.770  -1.372   3.092  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.820  -1.082   4.602  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.218  -2.805   2.824  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.663  -3.308   2.672  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.148  -1.839   2.461  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.300  -1.483   3.263  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.894  -2.972   0.649  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.509  -1.319   0.858  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.744  -1.806  -0.660  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.682  -1.139  -1.830  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.469   0.315  -1.169  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.707   0.179  -2.208  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.598  -0.555  -3.153  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.067  -1.307  -1.650  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.001   1.517  -3.162  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.365   2.377  -1.649  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.602   4.226  -2.764  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.923   3.292  -3.956  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.299   4.769  -4.834  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.530   6.054  -2.838  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.697   3.265  -2.378  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.551   4.720  -2.909  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.405   6.306  -1.159  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.547   6.485   0.379  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.753   6.938  -1.129  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.940   4.075   0.986  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.867   3.874  -0.512  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.528   2.779  -0.143  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.305   3.674   0.233  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.264   5.434   0.511  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.029   4.427   0.694  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.197   6.340  -4.204  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.306   6.776  -3.306  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.280   1.083   0.068  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.331   1.704   0.454  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.354  -1.186   0.608  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.649   0.728   2.600  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.077  -0.058   2.719  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.301  -1.894   5.159  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.379  -0.162   4.805  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.809  -0.958   5.005  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.656  -3.267   3.643  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.626  -2.927   1.912  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.816  -4.004   1.841  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.063  -3.776   3.580  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.382  -0.521   3.145  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   34                                                  
CONECT    3   28    2    4                                                  
CONECT    4    3    5   39   40                                             
CONECT    5    4    6   27    7                                             
CONECT    6    5   41   42   43                                             
CONECT    7    5    8   44   45                                             
CONECT    8    7    9                                                       
CONECT    9   10   25    8   46                                             
CONECT   10   11    9                                                       
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14   25   11   26                                             
CONECT   14   15   13   47   48                                             
CONECT   15   14   21   16   49                                             
CONECT   16   17   15   50   51                                             
CONECT   17   20   16   18   19                                             
CONECT   18   17   52   53   54                                             
CONECT   19   17   55   56   57                                             
CONECT   20   21   17   58   59                                             
CONECT   21   22   15   20                                                  
CONECT   22   21   25   23                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23                                                            
CONECT   25   22   13    9   26                                             
CONECT   26   25   13   61   62                                             
CONECT   27    5   28   63   64                                             
CONECT   28    3   29   65   27                                             
CONECT   29   28   30   66   67                                             
CONECT   30   32   29   31   34                                             
CONECT   31   30   68   69   70                                             
CONECT   32   30   33   71   72                                             
CONECT   33   32   34   73   74                                             
CONECT   34   33   35    2   30                                             
CONECT   35   34   75                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   23                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END

RDKit          3D

75 81  0  0  0  0  0  0  0  0999 V2000
   -4.6999   -1.9179    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -1.4977    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.8432    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.3201   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    0.5021   -1.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2534   -0.3427   -2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.7781   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    2.5520   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    3.7564   -3.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6754    3.4463   -4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    3.8314   -5.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    3.5999   -6.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    4.6565   -4.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7773    4.3799   -3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    4.9750   -2.6840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7309    4.3581   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    4.7644   -0.8006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4273    6.2049   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    3.8200   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    4.6545   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    4.7865   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.6985   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    4.5857   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    4.6894   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    4.7184   -2.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6662    5.9742   -3.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    0.8399    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -0.4173    0.8578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1054   -0.1970    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.3723    3.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8202   -1.0823    4.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -2.8046    2.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -3.3075    2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -1.8388    2.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2998   -1.4831    3.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -2.9723    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -1.3194    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -1.8055   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.1393   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    0.3145   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.1790   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -0.5545   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.3067   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    1.5172   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    2.3767   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    4.2263   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.2915   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    4.7691   -4.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    6.0537   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    3.2649   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511    4.7201   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    6.3064   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    6.4848    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    6.9375   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    4.0751    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    3.8738   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    2.7787   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    3.6741    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    5.4340    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    4.4270    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    6.3397   -4.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    6.7755   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.0833    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    1.7036    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.1858    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    0.7276    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.0579    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -1.8940    5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -0.1624    4.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -0.9580    5.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -3.2666    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -2.9271    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -4.0040    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -3.7757    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -0.5213    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 28  3  1  0
 21 22  2  0
 15 14  1  0
 14 13  1  0
 25 22  1  1
 15 21  1  0
  3  2  2  0
 28 29  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 21 20  1  0
 20 17  1  0
 17 16  1  0
 16 15  1  0
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 15 49  1  6
 34 35  1  1
 17 18  1  6
 34  2  1  0
 17 19  1  0
 30 31  1  1
 22 23  1  0
  3  4  1  0
 23 24  2  0
 28 65  1  1
 23 60  1  0
 25 13  1  0
  4  5  1  0
  5  6  1  6
  5 27  1  0
  5  7  1  0
 27 28  1  0
 13 11  1  6
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 10  9  1  0
  9 25  1  0
  7  8  1  0
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  9  8  1  0
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 13 26  1  0
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 29 67  1  0
  4 39  1  0
  4 40  1  0
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 32 71  1  0
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  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
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  1 36  1  0
  1 37  1  0
  1 38  1  0
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  9 46  1  1
 26 61  1  0
 26 62  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3R)-1-oxo-3b-[[(2AR)-2abeta-hydroxy-3,5,7abeta-trimethyl-2,2a,4,5,6,6aalpha,7,7a-octahydro-1H-cyclobuta[F]indene-5b-yl]methoxy]-6,6-dimethyl-3aalpha,8aalpha-methano-3,3a,5,6,7,7aalpha,8,8a-octahydro-1H-indeno[5,6-c]furan-4-carbaldehyde	Generator
(3R)-1-oxo-3Β-[[(2ar)-2abeta-hydroxy-3,5,7abeta-trimethyl-2,2a,4,5,6,6aalpha,7,7a-octahydro-1H-cyclobuta[F]indene-5β-yl]methoxy]-6,6-dimethyl-3aalpha,8aalpha-methano-3,3a,5,6,7,7aalpha,8,8a-octahydro-1H-indeno[5,6-c]furan-4-carbaldehyde	Generator

Chemical Formula

C₃₀H₄₀O₅

Average Mass

480.6450 Da

Monoisotopic Mass

480.28757 Da

IUPAC Name

(1S,7S,9S,12R)-12-{[(2aS,3aS,5S,7aR)-7a-hydroxy-2a,5,7-trimethyl-1H,2H,2aH,3H,3aH,4H,5H,6H,7aH-cyclobuta[f]inden-5-yl]methoxy}-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]tridec-2-ene-2-carbaldehyde

Traditional Name

(1S,7S,9S,12R)-12-{[(2aR,5S,6aS,7aS)-2a-hydroxy-3,5,7a-trimethyl-1H,2H,4H,6H,6aH,7H-cyclobuta[f]inden-5-yl]methoxy}-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]tridec-2-ene-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C(=C3C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[C@]4([H])OC(=O)[C@@]56C([H])([H])[C@@]45C(C([H])=O)=C4C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C6([H])[H])C([H])([H])[C@@]3([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O5/c1-17-20-13-26(4,9-19(20)10-27(5)6-7-30(17,27)33)16-34-24-29-15-28(29,23(32)35-24)11-18-8-25(2,3)12-21(18)22(29)14-31/h14,18-19,24,33H,6-13,15-16H2,1-5H3/t18-,19-,24+,26-,27-,28+,29+,30-/m0/s1

InChI Key

JVSGWCCMXPFMRE-NDCOXDJSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃Cl, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phlebia uda	JEOL database	Schuffler, A., et al, J. Nat. Prod. 75, 1405 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Sterpuran sesquiterpenoid
Delta valerolactone
Delta_valerolactone
Gamma butyrolactone
Oxane
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Cyclobutanol
Lactone
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
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	3.99	ALOGPS
logP	4.09	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	19.71	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.19 m³·mol⁻¹	ChemAxon
Polarizability	54.47 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102289781

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schuffler, A., et al. (2012). Schuffler, A., et al, J. Nat. Prod. 75, 1405 (2012). J. Nat. Prod..

Showing NP-Card for epi-4-udalactarane B (NP0036913)

MOL for NP0036913 (epi-4-udalactarane B)

3D MOL for NP0036913 (epi-4-udalactarane B)

3D SDF for NP0036913 (epi-4-udalactarane B)

3D-SDF for NP0036913 (epi-4-udalactarane B)

PDB for NP0036913 (epi-4-udalactarane B)

3D PDB for NP0036913 (epi-4-udalactarane B)

SMILES for NP0036913 (epi-4-udalactarane B)

INCHI for NP0036913 (epi-4-udalactarane B)

Structure for NP0036913 (epi-4-udalactarane B)

3D Structure for NP0036913 (epi-4-udalactarane B)