NP-MRD: Showing NP-Card for methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate (NP0259502)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 01:23:54 UTC

Updated at

2022-09-08 01:23:54 UTC

NP-MRD ID

NP0259502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate

Description

Methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-2(10),4(9),5,7-tetraene-19-carboxylate belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor. Based on a literature review very few articles have been published on methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-2(10),4(9),5,7-tetraene-19-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203232D          

 55 63  0  0  0  0            999 V2000
    6.5012   -4.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -3.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485   -4.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9722   -4.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248   -5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485   -5.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6195   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1668   -3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6829   -2.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545   -3.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1878   -2.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8818   -3.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6151   -2.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6543   -2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9995   -0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7327   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7719    0.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4268   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1601   -0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8541   -0.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1993    0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9325    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0816   -2.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0424   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7365   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5323   -3.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9850   -3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8005   -4.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0998   -4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5837   -5.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7683   -5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2522   -5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689   -4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6973   -4.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9640   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700   -4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3092   -3.3886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8426   -4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1094   -4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0702   -5.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4153   -4.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3431   -3.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8905   -2.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668   -3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142   -2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852   -1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325   -0.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195   -3.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -1.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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  1  0  0  0  0
 11 12  2  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 15 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 40  1  0  0  0  0
 14 40  1  0  0  0  0
 13 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  8 44  1  0  0  0  0
 11 44  1  0  0  0  0
  9 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  4  0  0  0
 50 51  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

107115  0  0  0  0  0  0  0  0999 V2000
    7.7084   -0.8406    3.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807   -0.7914    3.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -0.7415    2.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0816   -0.7448    2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.5662    3.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    0.7608    4.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    1.7391    4.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    1.3978    2.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    1.2861    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    0.9562    0.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    0.8471    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    0.5149    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.4540    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    0.0721    0.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8024   -1.3497    0.7092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6150   -2.2740    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -2.7220   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -3.3839   -1.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9435   -3.8963   -2.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -2.3425   -1.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5667   -3.1304   -2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590   -3.5184   -1.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862   -3.3896   -3.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292   -4.1414   -4.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885   -1.8245   -0.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9686   -0.8233   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694    0.6147   -0.3647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1761    1.0329   -1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    0.5559   -2.9840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    1.3370   -3.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    1.2594   -5.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    2.2195   -6.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    3.2447   -5.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    3.3477   -3.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    4.4086   -3.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    2.3844   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    2.1963   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    2.9635   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    2.3209    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    0.9407    0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.7313    2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    1.0770    3.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    1.3451    4.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    1.1259    2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    1.5206    2.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5006    1.1992    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    0.4275    1.3141 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4002    0.1841   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    0.3010   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    0.6261   -1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    0.4348   -3.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.1852   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.3542   -1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   -0.3481    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.7094    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074    0.1296    3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475   -1.7160    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -1.0462    4.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197   -1.7003    4.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760    0.0594    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890   -1.6731    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.8884    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -1.5694    3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.1958    4.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    1.2265    5.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.7665    5.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.7558    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    0.7961   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    0.2808   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    0.0898   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -1.3326    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -1.7116    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -3.1635    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.8399   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -3.4266   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -4.2000   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -4.3474   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424   -1.5879   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -4.4095   -5.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903   -5.0902   -3.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836   -3.6311   -4.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680   -2.7053    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7654   -0.9411    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5666   -1.0265   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086    1.2046   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.3249   -3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    0.4467   -5.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    2.1803   -7.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.0193   -5.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    4.7424   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    3.2256   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    3.9784   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    2.5286    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099    2.8261    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    0.6875    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    1.5663    5.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    2.5647    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.4934    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    2.0837    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    1.1768    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.0253   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.0300   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -0.6387   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.8467   -3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    0.2056    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   -1.4061    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2480   -1.2461    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  9 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 48 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 47  3  1  0
 45  5  1  0
 44  8  1  0
 40 14  1  0
 36 37  1  0
 44 11  1  0
 25 15  1  0
 28 27  1  0
 36 30  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  6
  4 62  1  0
  4 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
 10 68  1  0
 12 69  1  0
 41 95  1  0
 43 96  1  0
 14 70  1  6
 15 71  1  1
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  1
 19 77  1  0
 20 78  1  6
 25 82  1  1
 26 83  1  0
 26 84  1  0
 27 85  1  1
 39 93  1  0
 39 94  1  0
 38 91  1  0
 38 92  1  0
 29 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 35 90  1  0
 24 79  1  0
 24 80  1  0
 24 81  1  0
 45 97  1  1
 46 98  1  0
 46 99  1  0
 47100  1  1
 49101  1  0
 51102  1  0
 51103  1  0
 51104  1  0
 55105  1  0
 55106  1  0
 55107  1  0
M  END


  Mrv1652309082203232D          

 55 63  0  0  0  0            999 V2000
    6.5012   -4.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -3.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485   -4.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9722   -4.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248   -5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485   -5.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6195   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1668   -3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6829   -2.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545   -3.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1878   -2.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8818   -3.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6151   -2.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6543   -2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9995   -0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7327   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7719    0.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4268   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1601   -0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8541   -0.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1993    0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9325    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0816   -2.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0424   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7365   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5323   -3.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9850   -3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8005   -4.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0998   -4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5837   -5.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7683   -5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2522   -5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689   -4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6973   -4.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9640   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700   -4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3092   -3.3886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8426   -4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1094   -4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0702   -5.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4153   -4.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3431   -3.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8905   -2.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668   -3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142   -2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852   -1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325   -0.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195   -3.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -1.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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  1  0  0  0  0
 11 12  2  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 15 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 40  1  0  0  0  0
 14 40  1  0  0  0  0
 13 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  8 44  1  0  0  0  0
 11 44  1  0  0  0  0
  9 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  4  0  0  0
 50 51  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CN2CCC3=C(NC4=CC(=CC(O)=C34)C3C4CCC(O)C(C4CC4N3CCC3=C4NC4=CC=CC(O)=C34)C(=O)OC)C2CC1C(=COC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N4O8/c1-5-21-19-46-13-11-24-37-30(45-39(24)31(46)17-26(21)28(20-53-2)42(51)54-3)15-22(16-35(37)50)41-23-9-10-34(49)38(43(52)55-4)27(23)18-32-40-25(12-14-47(32)41)36-29(44-40)7-6-8-33(36)48/h6-8,15-16,20-21,23,26-27,31-32,34,38,41,44-45,48-50H,5,9-14,17-19H2,1-4H3

> <INCHI_KEY>
ZXVMORLEPYTFHM-UHFFFAOYSA-N

> <FORMULA>
C43H52N4O8

> <MOLECULAR_WEIGHT>
752.909

> <EXACT_MASS>
752.37851465

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
85.31878322504197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <JCHEM_LOGP>
4.3483757679876325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.297930219705655

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.575555644389862

> <JCHEM_PKA_STRONGEST_BASIC>
7.781629639548642

> <JCHEM_POLAR_SURFACE_AREA>
160.57999999999998

> <JCHEM_REFRACTIVITY>
208.26760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      12.136  -8.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.828  -7.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.366  -6.992   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.211  -8.280   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      16.748  -8.192   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      17.593  -9.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.130  -9.391   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.823  -8.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.978  -6.728   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      19.941  -5.527   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      21.382  -6.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.751  -5.366   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.046  -6.199   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.415  -5.493   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.488  -3.955   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.192  -3.122   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.266  -1.584   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.634  -0.878   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.708   0.660   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      26.930  -1.711   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.299  -1.005   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.594  -1.837   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      28.372   0.533   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      29.741   1.239   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.857  -3.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.152  -4.081   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.079  -5.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.375  -6.452   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      30.860  -6.046   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      31.705  -7.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.228  -7.567   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.786  -9.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.823 -10.204   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.301  -9.970   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      30.337 -11.172   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      30.742  -8.535   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.302  -7.990   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.933  -8.696   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.637  -7.864   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      26.710  -6.325   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      23.973  -7.737   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.604  -8.443   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.531  -9.981   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      21.309  -7.610   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.441  -6.816   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.596  -5.529   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.058  -5.617   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.213  -4.329   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.906  -2.954   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.061  -1.666   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.753  -0.291   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.676  -4.417   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.983  -5.793   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.831  -3.130   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.523  -1.754   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   15   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   30   37                                                  
CONECT   37   36   28   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   27   14                                                  
CONECT   41   13   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    8   11                                                  
CONECT   45    9    5   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46    3   48                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   48   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  126    0
END

View in JSmol

Synonyms

Value	Source
Methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1H,2H,3H,4H,6H,7H,12H,12BH-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-2(10),4(9),5,7-tetraene-19-carboxylic acid	Generator

Chemical Formula

C₄₃H₅₂N₄O₈

Average Mass

752.9090 Da

Monoisotopic Mass

752.37851 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1CN2CCC3=C(NC4=CC(=CC(O)=C34)C3C4CCC(O)C(C4CC4N3CCC3=C4NC4=CC=CC(O)=C34)C(=O)OC)C2CC1C(=COC)C(=O)OC

InChI Identifier

InChI=1S/C43H52N4O8/c1-5-21-19-46-13-11-24-37-30(45-39(24)31(46)17-26(21)28(20-53-2)42(51)54-3)15-22(16-35(37)50)41-23-9-10-34(49)38(43(52)55-4)27(23)18-32-40-25(12-14-47(32)41)36-29(44-40)7-6-8-33(36)48/h6-8,15-16,20-21,23,26-27,31-32,34,38,41,44-45,48-50H,5,9-14,17-19H2,1-4H3

InChI Key

ZXVMORLEPYTFHM-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Yohimbine alkaloids

Sub Class

Not Available

Direct Parent

Yohimbine alkaloids

Alternative Parents

Substituents

Yohimbine
Corynanthean skeleton
Yohimbine alkaloid
Beta-carboline
Pyridoindole
Hydroxyindole
Quinolizine
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Aralkylamine
Dicarboxylic acid or derivatives
Hydroxy acid
Piperidine
Benzenoid
Vinylogous ester
Pyrrole
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organopnictogen compound
Amine
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen 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

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

163040808

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate (NP0259502)

MOL for NP0259502 (methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

3D MOL for NP0259502 (methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

3D SDF for NP0259502 (methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

3D-SDF for NP0259502 (methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

PDB for NP0259502 (methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

3D PDB for NP0259502 (methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

SMILES for NP0259502 (methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

INCHI for NP0259502 (methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

Structure for NP0259502 (methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)

3D Structure for NP0259502 (methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate)