NP-MRD: Showing NP-Card for (-)-Conodutarine A (NP0079841)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 00:54:08 UTC

Updated at

2022-04-29 00:54:08 UTC

NP-MRD ID

NP0079841

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Conodutarine A

Description

Methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18R)-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4(9),5,7-tetraen-5-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraene-18-carboxylate belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond. (-)-Conodutarine A is found in Tabernaemontana corymbosa and Tabernamontana corymbosa. Based on a literature review very few articles have been published on methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18R)-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Nonadeca-2(10),4(9),5,7-tetraen-5-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraene-18-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202542D          

 51 59  0  0  1  0            999 V2000
    4.6324   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4310   -1.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7271   -1.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.3913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7214   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -0.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0486   -0.8054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6632   -0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9016    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    3.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5498    3.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    2.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3499    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.7490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5089    2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    2.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    1.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 10 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 23  3  1  1  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  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
 31 32  1  0  0  0  0
 24 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  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
 40 37  1  1  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 35 49  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

103111  0  0  0  0  0  0  0  0999 V2000
   -3.9646    3.9740    2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    4.0603    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    3.0247    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    3.1485   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    2.2776   -2.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    2.8530   -3.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.9650   -1.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9924   -0.0852   -1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -1.1728   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.2648    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -2.5446    0.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -3.3491   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -4.7065   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -5.2712   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -4.4169   -2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -3.0461   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -2.4846   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -0.2572    1.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5070   -0.4222    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -0.5856    3.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -0.6233    4.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -0.7860    5.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -0.7119    4.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -0.6815    4.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -0.5224    2.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.4619    1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -0.3029    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -0.2634    0.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.3956    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -0.1805   -0.6781 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5555   -1.5254   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -1.8574   -1.4157 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6699   -0.9016   -2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    0.4998   -1.9865 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5829    1.2899   -1.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3326    2.7044   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370    1.1759   -3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.5034   -0.6021 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5403   -0.2405    0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    0.1089    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.5650    2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043   -1.6030   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    1.1274    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    1.6401    0.5952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8539    0.9934   -0.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9879    2.0068   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    2.1210    0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -0.2240   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.6141    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222   -0.9814   -1.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634   -2.1752   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    4.8911    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657    3.8995    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    3.1329    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389    5.0806    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    3.1103   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    4.2070   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    3.9211   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    2.2839   -3.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    2.9561   -4.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    0.7163   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    0.4324   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -0.5643   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -2.9388    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -5.3458    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -6.3505   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -4.8610   -3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -2.4536   -3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.4518    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -0.9557    5.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -1.6849    6.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    0.1472    6.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -0.8385    5.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.7743    4.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -0.1572   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    0.4070   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -2.2838   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -1.5347   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -2.9225   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -1.1432   -3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7763   -1.0764   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    0.9664   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    0.7540   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    3.3301   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    3.0855   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576    2.8604   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437    1.0180   -3.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    1.5416   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    1.2195    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664    0.0143    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -1.6671    2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -0.2744    3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -2.3429    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018   -1.8014   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    1.7869    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    1.3456    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039    1.5775    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    2.9982   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    1.6414   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703    1.3802   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -2.3834   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313   -3.0555   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878   -2.0940   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 50  1  0
 50 48  1  0
 48 49  2  0
 45 48  1  0
 45 46  1  6
 46 47  1  0
 45  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 43  1  0
 43 44  1  0
 44  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  2  2  0
  2  1  1  0
 18 19  1  0
 19 29  2  0
 29 28  1  0
 28 27  1  0
 27 26  2  0
 26 41  1  0
 41 40  1  0
 40 39  1  0
 39 42  1  0
 42 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 34 38  1  0
 38 30  1  0
 30 31  1  0
 26 25  1  0
 25 24  2  0
 24 23  1  0
 23 20  2  0
 20 21  1  0
 21 22  1  0
 44 45  1  0
 20 19  1  0
  5  7  1  0
 25 29  1  0
 17  9  1  0
 30 27  1  0
 17 12  1  0
 38 39  1  0
 31 32  1  0
 51101  1  0
 51102  1  0
 51103  1  0
 46 98  1  0
 46 99  1  0
 47100  1  0
  7 61  1  6
  8 62  1  0
  8 63  1  0
 11 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  0
 18 69  1  1
 43 95  1  0
 43 96  1  0
 44 97  1  1
  4 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
  6 60  1  0
  2 55  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 28 75  1  0
 41 91  1  0
 41 92  1  0
 40 89  1  0
 40 90  1  0
 42 93  1  0
 42 94  1  0
 32 79  1  6
 33 80  1  0
 33 81  1  0
 34 82  1  6
 35 83  1  1
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  1
 30 76  1  6
 31 77  1  0
 31 78  1  0
 24 74  1  0
 23 73  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
M  END


  Mrv1652304292202542D          

 51 59  0  0  1  0            999 V2000
    4.6324   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4310   -1.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7271   -1.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.3913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7214   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -0.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0486   -0.8054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6632   -0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9016    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    3.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5498    3.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    2.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3499    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.7490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5089    2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    2.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    1.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 10 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 23  3  1  1  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  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
 31 32  1  0  0  0  0
 24 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  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
 40 37  1  1  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 35 49  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(CO)[C@@H]2CC3=C(NC4=CC=CC=C34)[C@H](C[C@H]1\C(CN2C)=C/C)C1=C2NC3=C(CCN4C[C@@H]5C[C@H]([C@H](C)O)[C@H]4[C@H]3C5)C2=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N4O5/c1-6-24-20-45(3)35-18-29-25-9-7-8-10-33(25)43-38(29)30(17-32(24)42(35,21-47)41(49)51-5)36-34(50-4)12-11-26-27-13-14-46-19-23-15-28(22(2)48)40(46)31(16-23)37(27)44-39(26)36/h6-12,22-23,28,30-32,35,40,43-44,47-48H,13-21H2,1-5H3/b24-6-/t22-,23+,28+,30+,31-,32-,35-,40-,42-/m0/s1

> <INCHI_KEY>
PUWGYOKTBPQPGM-SCKKBJTGSA-N

> <FORMULA>
C42H52N4O5

> <MOLECULAR_WEIGHT>
692.901

> <EXACT_MASS>
692.39377079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.33668798773967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18R)-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-5-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.228386787333335

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.18520512346429

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.607551491060434

> <JCHEM_PKA_STRONGEST_BASIC>
8.619495579773279

> <JCHEM_POLAR_SURFACE_AREA>
114.05000000000003

> <JCHEM_REFRACTIVITY>
200.77860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18R)-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-5-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-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       8.647  -1.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.783  -0.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.522   0.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.126  -0.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.990  -1.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.251  -2.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.489  -2.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.698  -0.735   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.709   0.426   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.934  -0.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.805  -2.099   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.357  -3.476   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.648  -4.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.057  -3.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.728  -2.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.605  -0.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.213  -1.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.685  -0.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.348  -1.291   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.957  -1.503   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.105  -0.404   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.716  -2.895   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.658   2.006   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.150   2.499   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      10.284   1.457   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.625   2.213   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.085   1.723   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.240   2.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.935   4.251   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.475   4.742   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.320   3.723   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.790   3.899   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.919   5.739   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.759   6.165   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.626   7.320   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.071   7.052   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.634   5.535   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.019   5.741   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.892   4.653   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.658   4.283   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.253   2.766   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.791   5.131   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.417   4.791   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.048   5.572   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.105   3.071   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.729   1.406   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.087   3.337   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.777   3.712   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.888   8.912   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.213  -1.445   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.206  -2.778   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   50                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   17                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   10                                                       
CONECT   18   16   19                                                       
CONECT   19   18   11   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    3   24   41                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   49                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40   23                                                       
CONECT   42   40   34   43   47                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42   48                                                       
CONECT   48   47                                                            
CONECT   49   35                                                            
CONECT   50    2   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18R)-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid	Generator

Chemical Formula

C₄₂H₅₂N₄O₅

Average Mass

692.9010 Da

Monoisotopic Mass

692.39377 Da

IUPAC Name

methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18R)-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-5-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(CO)[C@@H]2CC3=C(NC4=CC=CC=C34)[C@H](C[C@H]1\C(CN2C)=C/C)C1=C2NC3=C(CCN4C[C@@H]5C[C@H]([C@H](C)O)[C@H]4[C@H]3C5)C2=CC=C1OC

InChI Identifier

InChI=1S/C42H52N4O5/c1-6-24-20-45(3)35-18-29-25-9-7-8-10-33(25)43-38(29)30(17-32(24)42(35,21-47)41(49)51-5)36-34(50-4)12-11-26-27-13-14-46-19-23-15-28(22(2)48)40(46)31(16-23)37(27)44-39(26)36/h6-12,22-23,28,30-32,35,40,43-44,47-48H,13-21H2,1-5H3/b24-6-/t22-,23+,28+,30+,31-,32-,35-,40-,42-/m0/s1

InChI Key

PUWGYOKTBPQPGM-SCKKBJTGSA-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
Tabernaemontana corymbosa	LOTUS Database	35616633
Tabernamontana corymbosa	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ibogan-type alkaloids

Sub Class

Not Available

Direct Parent

Ibogan-type alkaloids

Alternative Parents

Substituents

Ibogan skeleton
Vobasan skeleton
Catharanthine skeleton
Pyrroloazepine
3-alkylindole
Piperidinecarboxylic acid
Indole
Indole or derivatives
Anisole
Phenol ether
Alkyl aryl ether
Azepine
Beta-hydroxy acid
Aralkylamine
Benzenoid
Hydroxy acid
Piperidine
1,3-aminoalcohol
Heteroaromatic compound
Methyl ester
Pyrrole
Secondary alcohol
Tertiary amine
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Alcohol
Organonitrogen compound
Primary 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	4.82	ALOGPS
logP	4.23	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.61	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	114.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	200.78 m³·mol⁻¹	ChemAxon
Polarizability	78.34 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

9321972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11146863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Conodutarine A (NP0079841)

MOL for NP0079841 ((-)-Conodutarine A)

3D MOL for NP0079841 ((-)-Conodutarine A)

3D SDF for NP0079841 ((-)-Conodutarine A)

3D-SDF for NP0079841 ((-)-Conodutarine A)

PDB for NP0079841 ((-)-Conodutarine A)

3D PDB for NP0079841 ((-)-Conodutarine A)

SMILES for NP0079841 ((-)-Conodutarine A)

INCHI for NP0079841 ((-)-Conodutarine A)

Structure for NP0079841 ((-)-Conodutarine A)

3D Structure for NP0079841 ((-)-Conodutarine A)