NP-MRD: Showing NP-Card for Putterine B (NP0080855)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-04-29 01:50:26 UTC

Updated at

2022-04-29 01:50:27 UTC

NP-MRD ID

NP0080855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Putterine B

Description

(1R,3R,13S,14S,17S,18R,19R,20S,21R,22R,23S,24S,25R)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-18-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-22-yl pyridine-3-carboxylate belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Putterine B is found in Maytenus putterlickoides. It was first documented in 2022 (PMID: 35490355). Based on a literature review a significant number of articles have been published on (1R,3R,13S,14S,17S,18R,19R,20S,21R,22R,23S,24S,25R)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-18-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-22-yl pyridine-3-carboxylate (PMID: 35490354) (PMID: 35490353) (PMID: 35490352) (PMID: 35490351).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203502D          

 64 69  0  0  1  0            999 V2000
    0.3242   -1.5479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0983   -0.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4690   -0.0356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3145   -0.0204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6606   -0.8391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1462   -1.6109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0565   -2.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -3.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -4.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.9554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0169   -0.2750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6694    0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9848    0.2260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6547   -0.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    0.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    1.2101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3577    0.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    1.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -1.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -1.7206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6538   -1.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7056   -1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -2.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -1.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594    2.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -2.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -4.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -3.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -1.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  1  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  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
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  2 36  1  6  0  0  0
 33 37  1  6  0  0  0
 32 38  1  1  0  0  0
 12 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 11 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  5 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  3 57  1  1  0  0  0
  3 58  1  0  0  0  0
  1 59  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
M  END

     RDKit          3D

116121  0  0  0  0  0  0  0  0999 V2000
   -5.1954    4.0668   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694    3.2323   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527    3.2499   -2.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    2.4625   -0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    1.7182   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    0.9162   -0.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2055   -0.0167   -0.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5049    0.5517    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    0.9592    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4890    1.5474    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131    0.8230    2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -1.3888   -0.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8079   -2.3448    0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -3.0228    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618   -2.7043   -0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -4.0173    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -4.3625    2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -5.3129    3.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591   -5.9020    3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -5.5507    2.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -4.6262    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -1.9285   -1.5173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1899   -0.8240   -2.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5523   -1.2767   -3.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.4037   -4.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.9065   -6.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.0930   -5.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480    0.1211   -1.7559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3261   -0.6776   -0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -1.9768   -1.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9267   -2.8617   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -2.5743    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -3.0426    0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -3.5619    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -4.7713    0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -3.0188    1.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -3.9238    2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -3.5436    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -2.2054    3.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884   -1.3536    2.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -1.7067    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -0.5769    0.9531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6443    0.7327    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -0.3462   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2656   -0.8210   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.0616   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    1.7613   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    1.7538   -1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    1.5002   -1.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5281    2.5930   -0.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2808    3.2636    0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    4.6211    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    5.2759   -0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    5.3195    1.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6189    5.0717    2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    4.8601    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    1.9381   -0.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1729    1.4171    1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    1.9102    2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.3575    3.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    2.8975    2.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    0.8944   -2.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3245    1.7815   -3.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.0827   -2.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724    4.9541   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    3.5219   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051    4.3152   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    1.0842   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    2.4485   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.0431    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    2.5997    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170    0.9716    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0247    1.4483    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -1.3074   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -3.8769    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -5.5880    4.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188   -6.6563    3.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2533   -4.3497    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -2.8556   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -0.6058   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.1578   -6.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -2.8458   -5.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.0392   -7.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -2.9630   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -2.7381   -2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -3.9159   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -3.4087    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -1.8128    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -4.9963    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -4.2547    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -1.8589    3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -0.7787    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    0.8929    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    0.5704    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.5821    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.0167   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.0172   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -1.5684    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -1.2845   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.7759   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    3.3635   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    6.4140    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    5.2600    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    5.6866    3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    4.0055    2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    5.5133    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    5.0515    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    3.8247    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    2.7672    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    1.4721    4.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.2509    3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    1.9058    4.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    1.6981   -4.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    1.3477   -4.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    2.8627   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.3842   -3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
 55 54  1  0
 54 56  1  0
 54 52  1  0
 52 53  2  0
 52 51  1  0
 51 50  1  0
 50 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 57  6  1  0
  6  5  1  6
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 21  2  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 41  2  0
 41 40  1  0
 40 39  2  0
 39 38  1  0
 38 37  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 62  1  0
 62 63  1  0
 62 64  1  6
 49 50  1  0
 28  6  1  0
 62 28  1  0
 17 16  1  0
 30 22  1  0
 37 36  1  0
 55103  1  0
 55104  1  0
 55105  1  0
 54102  1  6
 56106  1  0
 56107  1  0
 56108  1  0
 50101  1  6
 57109  1  1
 60110  1  0
 60111  1  0
 60112  1  0
  5 68  1  0
  5 69  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  7 70  1  1
 10 71  1  0
 10 72  1  0
 10 73  1  0
 12 74  1  6
 21 78  1  0
 19 77  1  0
 18 76  1  0
 17 75  1  0
 22 79  1  6
 23 80  1  6
 26 81  1  0
 26 82  1  0
 26 83  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 39 91  1  0
 38 90  1  0
 37 89  1  0
 42 92  1  6
 43 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  6
 45 97  1  0
 45 98  1  0
 45 99  1  0
 49100  1  1
 63113  1  0
 63114  1  0
 63115  1  0
 64116  1  0
M  END


  Mrv1652304292203502D          

 64 69  0  0  1  0            999 V2000
    0.3242   -1.5479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0983   -0.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4690   -0.0356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3145   -0.0204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6606   -0.8391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1462   -1.6109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0565   -2.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -3.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -4.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.9554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0169   -0.2750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6694    0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9848    0.2260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6547   -0.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    0.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    1.2101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3577    0.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    1.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -1.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -1.7206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6538   -1.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7056   -1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -2.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -1.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594    2.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -2.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -4.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -3.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -1.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  1  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  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
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  2 36  1  6  0  0  0
 33 37  1  6  0  0  0
 32 38  1  1  0  0  0
 12 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 11 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  5 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  3 57  1  1  0  0  0
  3 58  1  0  0  0  0
  1 59  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C3=CN=CC=C3)[C@H]3[C@H](OC(C)=O)[C@]22O[C@@]3(C)COC(=O)C3=C(N=CC=C3)[C@@H](C)[C@H](C)C(=O)O[C@@H]1[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C44H52N2O18/c1-20(2)37(51)62-32-34-42(10,55)44-33(58-24(6)48)29(41(9,64-44)18-57-40(54)28-14-12-16-46-30(28)21(3)22(4)38(52)63-34)31(61-39(53)27-13-11-15-45-17-27)35(59-25(7)49)43(44,19-56-23(5)47)36(32)60-26(8)50/h11-17,20-22,29,31-36,55H,18-19H2,1-10H3/t21-,22-,29-,31+,32-,33-,34-,35-,36-,41-,42+,43-,44+/m0/s1

> <INCHI_KEY>
NVPUGSISJKHDNC-IRMHPLEHSA-N

> <FORMULA>
C44H52N2O18

> <MOLECULAR_WEIGHT>
896.896

> <EXACT_MASS>
896.321512842

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
87.53058861615779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,13S,14S,17S,18R,19R,20S,21R,22R,23S,24S,25R)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-18-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-22-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.8370452316666646

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735275961923652

> <JCHEM_PKA_STRONGEST_BASIC>
3.331781861016951

> <JCHEM_POLAR_SURFACE_AREA>
265.63999999999993

> <JCHEM_REFRACTIVITY>
210.51160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,13S,14S,17S,18R,19R,20S,21R,22R,23S,24S,25R)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-18-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-22-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.605  -2.889   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.183  -1.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.875  -0.066   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.454  -0.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.100  -1.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.140  -3.007   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.972  -5.113   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.921  -7.153   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.609  -8.690   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.967  -8.432   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.706  -1.783   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.631  -0.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.983   0.939   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.705   0.422   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.955  -0.057   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.512  -0.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.514   0.046   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.673  -2.418   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.084   2.259   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.534   1.656   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.253   3.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.538   2.983   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.077   2.532   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.877   1.143   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.334   2.457   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.084  -0.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.695  -1.944   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.791  -3.026   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.276  -2.618   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.665  -1.128   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.470   0.148   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.558  -3.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.954  -3.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.184  -3.104   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.652  -4.003   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.812  -1.978   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.530  -5.435   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.083  -4.684   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.829   0.755   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.829   0.800   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.584  -0.007   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.198   2.214   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.694   2.581   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      11.124   4.059   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      10.059   5.171   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.563   4.805   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.133   3.326   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.000  -4.362   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.504  -6.131   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.839  -7.754   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.012  -6.807   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.187  -2.776   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.771  -3.406   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.026  -5.069   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.887  -6.548   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.033  -3.640   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.099   1.406   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.787   0.084   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.049  -3.362   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.677  -3.697   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.466  -2.319   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -3.555  -5.094   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.310  -6.682   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.137  -5.055   0.000  0.00  0.00           C+0
CONECT    1    2    6   59                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   14   20                                             
CONECT    5    4    6   11   52                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   48                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   21   22                                             
CONECT   20   19    4                                                       
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   27   33   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    2                                                       
CONECT   37   33                                                            
CONECT   38   32                                                            
CONECT   39   12   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   11   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52    5   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    1   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,13S,14S,17S,18R,19R,20S,21R,22R,23S,24S,25R)-19,21,24-Tris(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-18-[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-22-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₄H₅₂N₂O₁₈

Average Mass

896.8960 Da

Monoisotopic Mass

896.32151 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C3=CN=CC=C3)[C@H]3[C@H](OC(C)=O)[C@]22O[C@@]3(C)COC(=O)C3=C(N=CC=C3)[C@@H](C)[C@H](C)C(=O)O[C@@H]1[C@@]2(C)O

InChI Identifier

InChI=1S/C44H52N2O18/c1-20(2)37(51)62-32-34-42(10,55)44-33(58-24(6)48)29(41(9,64-44)18-57-40(54)28-14-12-16-46-30(28)21(3)22(4)38(52)63-34)31(61-39(53)27-13-11-15-45-17-27)35(59-25(7)49)43(44,19-56-23(5)47)36(32)60-26(8)50/h11-17,20-22,29,31-36,55H,18-19H2,1-10H3/t21-,22-,29-,31+,32-,33-,34-,35-,36-,41-,42+,43-,44+/m0/s1

InChI Key

NVPUGSISJKHDNC-IRMHPLEHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Maytenus putterlickoides	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Evoninate alkaloid
Terpene lactone
Sesquiterpenoid
Agarofuran
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Oxepane
Pyridine
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.63	ALOGPS
logP	1.84	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	3.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	265.64 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	210.51 m³·mol⁻¹	ChemAxon
Polarizability	87.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162938163

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baumbusch J, Blakey EP, Carapellotti AM, Dohmen M, Fick DM, Kagan SH, Melendez-Torres GJ, Morgan BE, Munsterman E, Resnick B, Young HM: Nurses and the decade of healthy ageing: An unprecedented opportunity. Int J Older People Nurs. 2022 May;17(3):e12469. doi: 10.1111/opn.12469. [PubMed:35490355 ]
Hill NL, Bratlee-Whitaker E, Wion RK, Madrigal C, Bhargava S, Mogle J: Factors that influence the emotional impact of memory problems in older adults: A qualitative descriptive study. Int J Older People Nurs. 2022 May;17(3):e12439. doi: 10.1111/opn.12439. Epub 2021 Dec 8. [PubMed:35490354 ]
Polastri M, Loforte A, Swol J: "Racing team" or "orchestra" approach? Two different perspectives on providing care in emergency and critical settings. Artif Organs. 2022 May 1. doi: 10.1111/aor.14274. [PubMed:35490353 ]
Wei YF, Wang L, Xia ZY, Gou M, Sun ZY, Lv WF, Tang YQ: Microbial communities in crude oil phase and filter-graded aqueous phase from a Daqing oilfield after polymer flooding. J Appl Microbiol. 2022 May 1. doi: 10.1111/jam.15603. [PubMed:35490352 ]
Authors unspecified: CORRIGENDUM. Transbound Emerg Dis. 2022 May 1. doi: 10.1111/tbed.14572. [PubMed:35490351 ]

Showing NP-Card for Putterine B (NP0080855)

MOL for NP0080855 (Putterine B)

3D MOL for NP0080855 (Putterine B)

3D SDF for NP0080855 (Putterine B)

3D-SDF for NP0080855 (Putterine B)

PDB for NP0080855 (Putterine B)

3D PDB for NP0080855 (Putterine B)

SMILES for NP0080855 (Putterine B)

INCHI for NP0080855 (Putterine B)

Structure for NP0080855 (Putterine B)

3D Structure for NP0080855 (Putterine B)