NP-MRD: Showing NP-Card for methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate (NP0164421)

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Record Information

Version

1.0

Created at

2022-09-02 23:17:36 UTC

Updated at

2022-09-02 23:17:36 UTC

NP-MRD ID

NP0164421

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate

Description

Methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]Pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]Docosane]-2',4',6',9',18(23),19,21-heptaene-10'-carboxylate belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate is found in Tabernaemontana sphaerocarpa. Methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]Pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]Docosane]-2',4',6',9',18(23),19,21-heptaene-10'-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522192D          

 53 65  0  0  0  0            999 V2000
    1.8681   -9.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -8.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -7.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -8.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -7.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -6.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -6.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -4.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -5.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -4.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -4.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -4.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -5.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -2.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -1.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -2.6148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906   -3.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856   -4.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -3.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051   -4.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5923   -5.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2339   -5.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112   -5.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -6.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -6.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -5.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -5.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -4.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -5.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -6.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -7.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -6.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -6.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -5.5048    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 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
 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
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  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
 23 34  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 19 44  1  0  0  0  0
 43 45  1  0  0  0  0
 21 45  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 52  1  0  0  0  0
 51 53  1  0  0  0  0
 14 53  1  0  0  0  0
 17 53  1  0  0  0  0
M  END

     RDKit          3D

103115  0  0  0  0  0  0  0  0999 V2000
    6.7294    1.5642    4.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    1.4086    3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    1.2985    3.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    1.3394    4.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    1.1403    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    1.0910    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    1.1662    0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    0.7793   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861    0.5638   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363    0.0508   -2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -0.2570   -3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -0.0416   -2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    0.4806   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    0.9202   -0.5541 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9913    2.2907   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    1.8605   -2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    0.9038   -1.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.0326   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.3538   -0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5216    0.8484   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.5731    0.4666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6736    1.7378    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    1.5145    0.9371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8339    1.5529    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    2.9219    2.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160    3.6037    1.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    2.6705    0.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3509    2.2882    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6624    0.9893    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605   -0.0844    0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -1.1935    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -1.7500    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -0.9249    0.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0596   -1.6739   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -2.0590   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2971   -2.7504   -2.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -3.0646   -3.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -2.6924   -2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -2.9967   -3.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -3.7108   -4.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -1.9774   -1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -1.4744   -0.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -1.5780   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.7682    0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8422   -1.5381    1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907    0.2955    0.3297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1584   -0.6809    0.6328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1645   -2.0525    0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391   -2.5261    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -1.3794    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -0.2049    0.7342 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7529    0.9807    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    0.0678   -0.6149 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9572    1.6128    5.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    0.6072    4.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577    2.3766    4.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    1.4654    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985    0.7983   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   -0.1206   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7688   -0.6689   -4.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -0.2793   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.7403   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    2.9530   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    1.5709   -3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    2.7591   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -0.8900   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.4959   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    1.2836   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.6340    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.7387    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    2.6522    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    1.7494   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.5516    2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.8187    2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    3.5161    3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    2.8328    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    3.0657   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7514    2.2283   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364    3.0919    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6932    1.1119    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7320    0.7501    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -1.0128    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -1.9858    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -2.8176    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567   -1.7130    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958   -1.8026   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2325   -3.0513   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -3.6147   -4.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -3.2853   -5.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -4.7830   -4.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -3.7438   -4.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3190    0.6400    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -0.8919   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 47 96  1  1
 49 97  1  0
 49 98  1  0
 50 99  1  0
 50100  1  0
 52101  1  0
 52102  1  0
 53103  1  6
M  END


  Mrv1533004161522192D          

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  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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  8 13  1  0  0  0  0
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  6 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 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
 23 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  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
 23 34  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 19 44  1  0  0  0  0
 43 45  1  0  0  0  0
 21 45  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 52  1  0  0  0  0
 51 53  1  0  0  0  0
 14 53  1  0  0  0  0
 17 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=CC=CC=C3C22CCN3CC4(CC5CC67CCOC6CCN6CCC8(C76)C6=CC=CC(OC)=C6N(C4)C58O)C4OCCC4(C1)C23

> <INCHI_IDENTIFIER>
InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3

> <INCHI_KEY>
IIMPGJMHQMBXKL-UHFFFAOYSA-N

> <FORMULA>
C43H50N4O6

> <MOLECULAR_WEIGHT>
718.895

> <EXACT_MASS>
718.373035346

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.6140516776158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.7881974576666653

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.081911259131836

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.406969938611272

> <JCHEM_PKA_STRONGEST_BASIC>
10.152750702540198

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
200.6512999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       3.487 -17.331   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.814 -15.826   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.674 -14.790   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.207 -15.260   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.001 -13.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.861 -12.250   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.329 -12.404   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.292 -10.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.754 -10.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.068  -9.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.919  -7.979   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.544  -8.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.857  -9.969   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.188 -10.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.502  -9.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.651  -7.995   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.981  -8.771   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.448  -8.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.588  -9.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.634  -7.797   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.991  -7.068   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.912  -5.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.394  -4.800   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.916  -5.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.049  -3.958   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.992  -2.740   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.441  -3.261   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.798  -2.532   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.107  -3.342   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      12.060  -4.881   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      13.049  -6.452   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.107  -7.670   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.657  -7.149   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.704  -5.610   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.770  -8.214   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.305  -8.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.172  -9.373   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.503 -10.760   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.968 -10.874   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.299 -12.261   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.763 -12.376   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.101  -9.601   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       9.254  -9.418   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.897 -10.147   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.301  -7.878   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.944  -8.607   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.261 -10.841   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.161 -12.091   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.250 -13.333   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.996 -12.914   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.794 -11.311   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.467 -12.816   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.654 -10.276   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   52                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15   53                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   53                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   44   47                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27   34                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   45                                             
CONECT   34   33   23   30                                                  
CONECT   35   33   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   35   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   19                                                       
CONECT   45   43   21   33   46                                             
CONECT   46   45                                                            
CONECT   47   19   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   47   52   53                                             
CONECT   52   51    5                                                       
CONECT   53   51   14   17                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  130    0
END

View in JSmol

Synonyms

Value	Source
Methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1,.0,.0,.0,.0,]pentacosane-15,17'-hexacyclo[10.9.1.0,.0,.0,.0,]docosane]-2',4',6',9',18(23),19,21-heptaene-10'-carboxylic acid	Generator

Chemical Formula

C₄₃H₅₀N₄O₆

Average Mass

718.8950 Da

Monoisotopic Mass

718.37304 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=CC=CC=C3C22CCN3CC4(CC5CC67CCOC6CCN6CCC8(C76)C6=CC=CC(OC)=C6N(C4)C58O)C4OCCC4(C1)C23

InChI Identifier

InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3

InChI Key

IIMPGJMHQMBXKL-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
Tabernaemontana sphaerocarpa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

3'-prenylated isoflavanones

Alternative Parents

Substituents

3'-prenylated isoflavanone
Pyranoisoflavonoid
2p-methoxyisoflavonoid-skeleton
7-methoxyisoflavonoid-skeleton
Isoflavanol
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Chromane
Benzopyran
Aryl alkyl ketone
Aryl ketone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	3.6	ALOGPS
logP	2.79	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	200.65 m³·mol⁻¹	ChemAxon
Polarizability	78.61 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

301819

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0164421 (methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)

3D MOL for NP0164421 (methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)

3D SDF for NP0164421 (methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)

3D-SDF for NP0164421 (methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)

PDB for NP0164421 (methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)

3D PDB for NP0164421 (methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)

SMILES for NP0164421 (methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)

INCHI for NP0164421 (methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)

Structure for NP0164421 (methyl 24-hydroxy-19-methoxy-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)