NP-MRD: Showing NP-Card for (1s,1'r,5r,5'r,8's,9r,9'r,10's,11'r,14's,16s,17's,18'r,19s,21r)-10'-methoxy-5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene (NP0293269)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 01:11:44 UTC

Updated at

2022-09-10 01:11:44 UTC

NP-MRD ID

NP0293269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,1'r,5r,5'r,8's,9r,9'r,10's,11'r,14's,16s,17's,18'r,19s,21r)-10'-methoxy-5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene

Description

STAPHISINE belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on STAPHISINE.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203112D          

 47 59  0  0  1  0            999 V2000
   -0.3807   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -0.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    0.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9222    0.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7158    1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    1.6011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2595    1.4550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2663    0.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.2872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9076    0.7519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3984    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9128    1.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3821    0.7752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6464    2.0678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.7490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3639   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0815   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.6684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4674    0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196    0.7707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1979    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    1.4334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9504    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   -0.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4015   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9211   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755    0.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9979    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8005    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 10 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
  3 18  1  0  0  0  0
  7 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 26 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  6  0  0  0
 23 38  1  1  0  0  0
 31 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 30 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
M  END

     RDKit          2D

107119  0  0  0  0  0  0  0  0999 V2000
    6.0943    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    0.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128   -0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180   -2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980   -2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4127   -3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8393   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7246   -1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833   -1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8714   -2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595   -4.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6743   -5.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624   -6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008   -4.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -2.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    4.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    5.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    6.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    4.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    4.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    5.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513    7.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    6.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    2.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426    2.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900   -1.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    1.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    1.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    0.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   -1.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    0.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714   -0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2543    0.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1505    0.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287   -0.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2659   -2.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4733   -4.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9179   -1.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3585   -0.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2100   -1.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9056    0.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919    0.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2395    0.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    0.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -5.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -5.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -8.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806   -7.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681   -6.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824   -4.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4891   -6.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -3.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -2.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -3.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -3.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -2.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -2.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    0.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    6.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    5.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    4.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    3.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    2.7303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    3.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.9068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    2.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    8.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    7.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    6.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711    6.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    5.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    2.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    1.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    0.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604    4.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031    3.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9350    8.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    8.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    6.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    7.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    7.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 18  1  0
 18 17  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16  6  1  0
  6  5  1  0
  5  4  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  1
 26 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  1
 33 32  1  0
 32 31  1  0
 31 30  2  0
 30 43  1  0
 43 42  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 39  1  0
 39 40  1  6
 39 41  1  0
 30 29  1  0
 29 28  2  0
 28 27  1  0
 34 37  1  0
 37 38  1  0
 23 22  1  0
 22  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
  4  3  1  0
 23 38  1  6
  7 18  1  0
 16 17  1  0
 10 16  1  0
 10 11  1  0
  7  6  1  0
 27 26  1  0
 37 26  1  0
 27 36  1  0
 29 34  1  0
 39 31  1  0
 41 42  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  6
 18 71  1  6
 17 70  1  6
 20 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
  6 55  1  6
  5 53  1  0
  5 54  1  0
  4 52  1  6
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 36 91  1  0
 35 89  1  0
 35 90  1  0
 33 87  1  0
 33 88  1  0
 32 85  1  0
 32 86  1  0
 43 99  1  0
 43100  1  0
 42 98  1  6
 44101  1  0
 44102  1  0
 46103  1  0
 46104  1  0
 46105  1  0
 47106  1  0
 47107  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 28 84  1  0
 27 83  1  0
 37 92  1  1
 22 77  1  0
 22 78  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  6
M  END


  Mrv1652309102203112D          

 47 59  0  0  1  0            999 V2000
   -0.3807   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -0.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    0.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9222    0.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7158    1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    1.6011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2595    1.4550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2663    0.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.2872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9076    0.7519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3984    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9128    1.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3821    0.7752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6464    2.0678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.7490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3639   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0815   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.6684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4674    0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196    0.7707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1979    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    1.4334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9504    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   -0.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4015   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9211   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755    0.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9979    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8005    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 10 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
  3 18  1  0  0  0  0
  7 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 26 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  6  0  0  0
 23 38  1  1  0  0  0
 31 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 30 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H]2[C@@H]3N(C)C[C@]4(C)CCC[C@]33[C@@H]5C[C@H]1[C@]1(CC[C@]67C8C[C@]9(CCC%10=C(C[C@H]%11CN(C)C[C@]%10(C)C%11)C9=CC68)[C@@H]7O1)C[C@]25CC[C@@H]43

> <INCHI_IDENTIFIER>
InChI=1S/C43H60N2O2/c1-37-9-6-10-43-31(37)8-12-40-21-41(29(17-32(40)43)34(46-5)33(40)35(43)45(4)23-37)13-14-42-28-16-27-25-15-24-18-38(2,22-44(3)20-24)26(25)7-11-39(27,19-30(28)42)36(42)47-41/h16,24,28-36H,6-15,17-23H2,1-5H3/t24-,28?,29-,30?,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43+/m1/s1

> <INCHI_KEY>
VQVYYLMLZPYPBR-MUXPUXRNSA-N

> <FORMULA>
C43H60N2O2

> <MOLECULAR_WEIGHT>
636.965

> <EXACT_MASS>
636.46547918

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.711  -2.627   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.266  -1.436   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.277   0.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.721   0.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.336   2.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.504   2.989   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.484   2.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.497   1.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.827  -0.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.137   0.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.561   1.404   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.610   2.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.336  -0.526   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.760  -0.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.412   1.382   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.164   1.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.704   3.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.713   1.447   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.073   3.860   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.231   5.392   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.246   2.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.132   2.816   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.776   1.398   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.546  -0.152   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.691  -1.199   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.304  -0.325   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.752  -1.629   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.342  -1.329   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.879   0.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.383   0.511   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.858   1.976   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.785   3.089   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.276   2.732   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.647   1.248   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.606   1.027   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.341  -0.571   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.450   1.439   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.103   2.211   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -11.229   2.676   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.107   4.211   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.887   0.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.548  -1.336   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.083  -0.861   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.919  -0.636   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0     -13.394   0.829   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0     -14.929   0.951   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.694   2.201   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8   18   22                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13   21                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10    6   17                                             
CONECT   17   16   18   19                                                  
CONECT   18   17    3    7                                                  
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   11                                                       
CONECT   22    7   23                                                       
CONECT   23   22    4   24   38                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   36   37                                             
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   43                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35   37                                             
CONECT   35   34   36                                                       
CONECT   36   35   27   26                                                  
CONECT   37   34   26   38                                                  
CONECT   38   37   23                                                       
CONECT   39   31   40   41   47                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   30                                                       
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₀N₂O₂

Average Mass

636.9650 Da

Monoisotopic Mass

636.46548 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H]2[C@@H]3N(C)C[C@]4(C)CCC[C@]33[C@@H]5C[C@H]1[C@]1(CC[C@]67C8C[C@]9(CCC%10=C(C[C@H]%11CN(C)C[C@]%10(C)C%11)C9=CC68)[C@@H]7O1)C[C@]25CC[C@@H]43

InChI Identifier

InChI=1S/C43H60N2O2/c1-37-9-6-10-43-31(37)8-12-40-21-41(29(17-32(40)43)34(46-5)33(40)35(43)45(4)23-37)13-14-42-28-16-27-25-15-24-18-38(2,22-44(3)20-24)26(25)7-11-39(27,19-30(28)42)36(42)47-41/h16,24,28-36H,6-15,17-23H2,1-5H3/t24-,28?,29-,30?,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43+/m1/s1

InChI Key

VQVYYLMLZPYPBR-MUXPUXRNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Naphthopyran
Naphthalene
Alkaloid or derivatives
Pyran
Piperidine
Oxane
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00026039

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

102158312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]