NP-MRD: Showing NP-Card for methyl 3',24-dihydroxy-19-methoxy-8,18'-dioxa-4,4',14',17-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,16'-hexacyclo[9.9.2.0¹,¹⁷.0⁴,²².0⁵,¹⁰.0¹⁴,²¹]docosane]-5',7',9',11'(22'),18,20,22-heptaene-3'-carboxylate (NP0154881)

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Record Information

Version

2.0

Created at

2022-09-02 11:51:20 UTC

Updated at

2022-09-02 11:51:20 UTC

NP-MRD ID

NP0154881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3',24-dihydroxy-19-methoxy-8,18'-dioxa-4,4',14',17-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,16'-hexacyclo[9.9.2.0¹,¹⁷.0⁴,²².0⁵,¹⁰.0¹⁴,²¹]docosane]-5',7',9',11'(22'),18,20,22-heptaene-3'-carboxylate

Description

Methyl 3',24-dihydroxy-19-methoxy-8,18'-dioxa-4,4',14',17-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]Pentacosane-15,16'-hexacyclo[9.9.2.0¹,¹⁷.0⁴,²².0⁵,¹⁰.0¹⁴,²¹]Docosane]-5',7',9',11'(22'),18(23),19,21-heptaene-3'-carboxylate belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. methyl 3',24-dihydroxy-19-methoxy-8,18'-dioxa-4,4',14',17-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,16'-hexacyclo[9.9.2.0¹,¹⁷.0⁴,²².0⁵,¹⁰.0¹⁴,²¹]docosane]-5',7',9',11'(22'),18,20,22-heptaene-3'-carboxylate is found in Voacanga chalotiana. Methyl 3',24-dihydroxy-19-methoxy-8,18'-dioxa-4,4',14',17-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]Pentacosane-15,16'-hexacyclo[9.9.2.0¹,¹⁷.0⁴,²².0⁵,¹⁰.0¹⁴,²¹]Docosane]-5',7',9',11'(22'),18(23),19,21-heptaene-3'-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251508412D          

 54 66  0  0  0  0            999 V2000
    4.4416   -2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -3.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -3.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -3.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -4.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -4.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034   -5.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619   -4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911   -4.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834   -4.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202   -5.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -6.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -5.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -6.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127   -5.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7845   -5.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7554   -4.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988   -5.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0892   -6.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4891   -6.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2701   -7.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518   -7.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -7.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988   -6.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180   -7.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7439   -8.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5912   -9.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8128   -9.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870   -9.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -9.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827   -8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396   -8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084   -7.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3084   -6.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180   -6.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -7.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -6.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   -7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -6.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -6.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -6.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -5.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -5.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -6.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -6.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -6.4566    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 13 38  1  0  0  0  0
 37 39  1  0  0  0  0
 15 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
  8 47  1  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 45 54  1  0  0  0  0
 49 54  1  0  0  0  0
M  END

     RDKit          3D

104116  0  0  0  0  0  0  0  0999 V2000
    7.8458   -3.7898   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -2.9361   -1.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -2.2694   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.4220    0.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -1.3532   -0.9336 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0632   -1.3974   -2.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -1.8538   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.8189   -0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6953   -0.5682    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.7138    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   -1.8643    0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -1.2849   -0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0653   -0.2356   -0.6047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9442   -0.8597   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -1.1572   -0.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3717   -1.2514   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730   -1.0203   -1.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4999    0.1255   -1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8357   -0.4814   -2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937   -1.8048   -2.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066   -2.2454   -1.8009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0913   -3.0344   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -2.2417    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209   -1.2106    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -1.6219    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -1.1982    1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -0.2762    0.8138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9180    1.0063    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    1.7654    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109    3.0131    2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461    3.5512    2.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    2.8498    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    3.3639    1.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    4.6202    2.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    1.5899    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    0.7000    0.7365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    0.3739    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -0.0094   -0.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0879    1.0055   -1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -1.1083    0.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6479    0.9384   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    1.4067   -0.6654 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    2.7022   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    3.1542   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    2.1351   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    0.8657   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.0186   -0.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381    0.7354   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441    0.3638    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4376    1.3443    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    2.6553    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110    3.0098    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220    2.0604    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    0.4148   -1.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3591   -4.6228   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710   -4.3089   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -3.2289   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.5138   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -2.6635    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -2.3908   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    0.4118    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -0.7968    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -2.6409    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.4688    2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -2.1305   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -1.8428   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.2650   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -2.1392   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.4560   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -2.2245   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127    0.9127   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0638    0.5704   -2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852   -0.0080   -3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6421   -0.3067   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -2.9611   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9473   -3.6670   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -3.8017   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6205   -1.8570    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694   -2.9374    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -1.1025    3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -2.7297    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -0.6989    2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.0797    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222    1.3036    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    3.5658    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    4.5109    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    5.3904    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    4.9471    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251508412D          

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 45 54  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0154881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(O)CC23CCOC2C2(CC4CC56CCOC5CCN5CCC7(C65)C5=CC=CC(OC)=C5N(C2)C47O)CN2CCC4=C(C32)N1C1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C43H50N4O7/c1-51-30-9-5-7-28-33(30)46-24-38(20-25-21-39-13-18-53-31(39)11-16-44-17-12-41(28,35(39)44)43(25,46)50)23-45-15-10-27-26-6-3-4-8-29(26)47-32(27)34(45)40(14-19-54-36(38)40)22-42(47,49)37(48)52-2/h3-9,25,31,34-36,49-50H,10-24H2,1-2H3

> <INCHI_KEY>
SNCVQFPLUXCDRF-UHFFFAOYSA-N

> <FORMULA>
C43H50N4O7

> <MOLECULAR_WEIGHT>
734.894

> <EXACT_MASS>
734.367949966

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.12794827863287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3',24-dihydroxy-19-methoxy-8,18'-dioxa-4,4',14',17-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,16'-hexacyclo[9.9.2.0¹,¹⁷.0⁴,²².0⁵,¹⁰.0¹⁴,²¹]docosane]-5',7',9',11'(22'),18,20,22-heptaene-3'-carboxylate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.08696087983224

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.4203261157731

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.57377937790368

> <JCHEM_PKA_STRONGEST_BASIC>
9.649558304381332

> <JCHEM_POLAR_SURFACE_AREA>
109.1

> <JCHEM_REFRACTIVITY>
199.94019999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3',24-dihydroxy-19-methoxy-8,18'-dioxa-4,4',14',17-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,16'-hexacyclo[9.9.2.0¹,¹⁷.0⁴,²².0⁵,¹⁰.0¹⁴,²¹]docosane]-5',7',9',11'(22'),18,20,22-heptaene-3'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       8.291  -4.656   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.812  -6.120   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.840  -7.266   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.347  -6.949   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.361  -8.730   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.003  -8.004   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.694  -9.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.460 -10.376   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.195  -8.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.557  -8.139   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.662  -9.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.984 -10.594   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.558 -12.023   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.678 -10.966   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.154 -11.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.890 -10.557   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.749 -10.792   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.398 -10.053   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.683  -8.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.210  -8.343   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.869  -9.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.344 -10.177   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.700 -11.675   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      19.580 -12.732   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      19.171 -14.543   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.643 -14.739   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.984 -13.347   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.104 -12.291   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.020 -14.887   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.189 -15.890   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.904 -17.404   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.451 -17.914   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.282 -16.910   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.829 -17.420   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.661 -16.417   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.567 -15.397   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      14.389 -13.963   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.914 -13.521   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.509 -12.906   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.034 -12.464   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.608 -13.234   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.083 -13.017   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       9.132 -14.229   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.608 -14.011   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.034 -12.582   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.985 -11.370   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.509 -11.588   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       7.411  -9.941   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       5.645 -10.513   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.341  -9.695   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.979 -10.415   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.922 -11.954   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.227 -12.773   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.588 -12.052   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   48                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12   47                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   38   41                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   39                                             
CONECT   28   27   17   24                                                  
CONECT   29   27   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   29   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   13                                                       
CONECT   39   37   15   27   40                                             
CONECT   40   39                                                            
CONECT   41   13   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46    8   42                                                  
CONECT   48   46    5   49                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   45   49                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  132    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3',24-dihydroxy-19-methoxy-8,18'-dioxa-4,4',14',17-tetraazaspiro[heptacyclo[11.10.1.1,.0,.0,.0,.0,]pentacosane-15,16'-hexacyclo[9.9.2.0,.0,.0,.0,]docosane]-5',7',9',11'(22'),18(23),19,21-heptaene-3'-carboxylic acid	Generator
Methyl 3',24-dihydroxy-19-methoxy-8,18'-dioxa-4,4',14',17-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,16'-hexacyclo[9.9.2.0¹,¹⁷.0⁴,²².0⁵,¹⁰.0¹⁴,²¹]docosane]-5',7',9',11'(22'),18(23),19,21-heptaene-3'-carboxylic acid	Generator

Chemical Formula

C₄₃H₅₀N₄O₇

Average Mass

734.8940 Da

Monoisotopic Mass

734.36795 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1(O)CC23CCOC2C2(CC4CC56CCOC5CCN5CCC7(C65)C5=CC=CC(OC)=C5N(C2)C47O)CN2CCC4=C(C32)N1C1=CC=CC=C41

InChI Identifier

InChI=1S/C43H50N4O7/c1-51-30-9-5-7-28-33(30)46-24-38(20-25-21-39-13-18-53-31(39)11-16-44-17-12-41(28,35(39)44)43(25,46)50)23-45-15-10-27-26-6-3-4-8-29(26)47-32(27)34(45)40(14-19-54-36(38)40)22-42(47,49)37(48)52-2/h3-9,25,31,34-36,49-50H,10-24H2,1-2H3

InChI Key

SNCVQFPLUXCDRF-UHFFFAOYSA-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

Species Name	Source	Reference
Voacanga chalotiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidospermatan-type alkaloids

Sub Class

Not Available

Direct Parent

Aspidospermatan-type alkaloids

Alternative Parents

Substituents

Aspidosperma alkaloid
Indolo[3,2-1de][1,5]naphthyridine
Pyridoindole
Carbazole
Beta-carboline
Diazanaphthalene
Naphthyridine
3-alkylindole
Quinolidine
Alpha-amino acid or derivatives
Azaspirodecane
Indole or derivatives
Indole
Indolizidine
Dialkylarylamine
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
Piperidine
Heteroaromatic compound
Cyclic alcohol
Tetrahydrofuran
Methyl ester
Pyrrole
Pyrrolidine
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid ester
Monocarboxylic acid or derivatives
Alkanolamine
Organoheterocyclic compound
Azacycle
Ether
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
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	3.14	ALOGPS
logP	3.09	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.57	ChemAxon
pKa (Strongest Basic)	9.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	199.94 m³·mol⁻¹	ChemAxon
Polarizability	80.13 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

73801823

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]