NP-MRD: Showing NP-Card for melodinine E (NP0035001)

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Record Information

Version

2.0

Created at

2021-06-20 18:34:13 UTC

Updated at

2021-06-30 00:05:44 UTC

NP-MRD ID

NP0035001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

melodinine E

Provided By

JEOL Database JEOL Logo

Description

6,7-Dehydroleuconoxine belongs to the class of organic compounds known as rhazinilam alkaloids. These are alkaloids with a structure based on the rhazinilam skeleton, a tetracyclic compound with a complex tetracyclic carbon skeleton containing pyrrole ring embedded in its indolizine core. melodinine E is found in Kopsia singapurensis and Melodinus henryi. melodinine E was first documented in 2014 (PMID: 24428198). Based on a literature review very few articles have been published on 6,7-dehydroleuconoxine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120343D          

 43 47  0  0  0  0            999 V2000
   -1.8139   -0.5368   -3.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.2644   -2.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0247    0.3701   -1.8573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0903   -0.6045   -2.4603 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5490   -0.2116   -2.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7952    0.2571   -0.7566 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6161    0.0567    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -1.0757    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.8955    1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -1.1374    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -0.1055    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.8043    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    0.5910    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    1.7095    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    3.0044    2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    3.2023    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    2.0894    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    2.0296    0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    3.1209   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    4.2809   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    2.7935   -2.0495 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0761    1.7179   -2.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3333    0.6301   -0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8028    0.3711   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.9308   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.2839   -3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    0.3938   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -1.2186   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.7008   -3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -1.6105   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.5669   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.0763   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.2972   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    1.3139   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.6564    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.4094    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    1.5802    3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    3.8662    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    4.2113    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    3.7045   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    2.5322   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    1.5438   -3.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.1423   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 19 21  1  0  0  0  0
 17 18  1  0  0  0  0
 23 11  1  1  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
  7  6  1  0  0  0  0
 22  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 18 23  1  0  0  0  0
  7 23  1  0  0  0  0
 14 15  2  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
 19 20  2  0  0  0  0
  8 10  1  0  0  0  0
  3  2  1  1  0  0  0
 10 11  2  0  0  0  0
  2  1  1  0  0  0  0
 10 35  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 13 36  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -1.8139   -0.5368   -3.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.2644   -2.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    0.3701   -1.8573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0903   -0.6045   -2.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -0.2116   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    0.2571   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    0.0567    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -1.0757    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.8955    1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -1.1374    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -0.1055    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.8043    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    0.5910    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    1.7095    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    3.0044    2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    3.2023    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    2.0894    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    2.0296    0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    3.1209   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    4.2809   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    2.7935   -2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.7179   -2.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.6301   -0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8028    0.3711   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.9308   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.2839   -3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    0.3938   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -1.2186   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.7008   -3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -1.6105   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.5669   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.0763   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.2972   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    1.3139   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.6564    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.4094    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    1.5802    3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    3.8662    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    4.2113    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    3.7045   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    2.5322   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    1.5438   -3.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.1423   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 14 13  1  0
 15 16  1  0
 16 17  2  0
 12 13  2  0
 12 17  1  0
 19 21  1  0
 17 18  1  0
 23 11  1  1
 11 12  1  0
 21 22  1  0
  7  6  1  0
 22  3  1  0
  3  4  1  0
  3 23  1  0
  6  5  1  0
  5  4  1  0
 18 23  1  0
  7 23  1  0
 14 15  2  0
  8  9  2  0
  7  8  1  0
 19 20  2  0
  8 10  1  0
  3  2  1  1
 10 11  2  0
  2  1  1  0
 10 35  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 13 36  1  0
  6 33  1  0
  6 34  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652306202120343D          

 43 47  0  0  0  0            999 V2000
   -1.8139   -0.5368   -3.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.2644   -2.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0247    0.3701   -1.8573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0903   -0.6045   -2.4603 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5490   -0.2116   -2.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7952    0.2571   -0.7566 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6161    0.0567    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -1.0757    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.8955    1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -1.1374    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -0.1055    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.8043    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    0.5910    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    1.7095    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    3.0044    2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    3.2023    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    2.0894    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    2.0296    0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    3.1209   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    4.2809   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    2.7935   -2.0495 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0761    1.7179   -2.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3333    0.6301   -0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8028    0.3711   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.9308   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.2839   -3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    0.3938   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -1.2186   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.7008   -3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -1.6105   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.5669   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.0763   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.2972   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    1.3139   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.6564    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.4094    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    1.5802    3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    3.8662    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    4.2113    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    3.7045   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    2.5322   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    1.5438   -3.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.1423   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 19 21  1  0  0  0  0
 17 18  1  0  0  0  0
 23 11  1  1  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
  7  6  1  0  0  0  0
 22  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 18 23  1  0  0  0  0
  7 23  1  0  0  0  0
 14 15  2  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
 19 20  2  0  0  0  0
  8 10  1  0  0  0  0
  3  2  1  1  0  0  0
 10 11  2  0  0  0  0
  2  1  1  0  0  0  0
 10 35  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 13 36  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C3=C([H])C([H])=C([H])C([H])=C3N3C(=O)C([H])([H])C([H])([H])[C@@]4(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(C1=O)[C@@]234

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O2/c1-2-18-9-5-11-20-17(23)12-14-13-6-3-4-7-15(13)21(19(14,18)20)16(22)8-10-18/h3-4,6-7,12H,2,5,8-11H2,1H3/t18-,19+/m1/s1

> <INCHI_KEY>
LUXCFVAZXZITNG-MOPGFXCFSA-N

> <FORMULA>
C19H20N2O2

> <MOLECULAR_WEIGHT>
308.381

> <EXACT_MASS>
308.152477892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01981780789272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.7.1.0^{2,7}.0^{8,19}.0^{15,19}]nonadeca-2,4,6,8-tetraene-10,18-dione

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.6342825800000007

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.35098381546732804

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
87.16239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.7.1.0^{2,7}.0^{8,19}.0^{15,19}]nonadeca-2,4,6,8-tetraene-10,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -1.8139   -0.5368   -3.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.2644   -2.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    0.3701   -1.8573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0903   -0.6045   -2.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -0.2116   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    0.2571   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    0.0567    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -1.0757    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.8955    1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -1.1374    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -0.1055    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.8043    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    0.5910    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    1.7095    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    3.0044    2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    3.2023    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    2.0894    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    2.0296    0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    3.1209   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    4.2809   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    2.7935   -2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.7179   -2.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.6301   -0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8028    0.3711   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.9308   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.2839   -3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    0.3938   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -1.2186   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.7008   -3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -1.6105   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.5669   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.0763   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.2972   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    1.3139   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.6564    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.4094    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    1.5802    3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    3.8662    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    4.2113    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    3.7045   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    2.5322   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    1.5438   -3.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.1423   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 14 13  1  0
 15 16  1  0
 16 17  2  0
 12 13  2  0
 12 17  1  0
 19 21  1  0
 17 18  1  0
 23 11  1  1
 11 12  1  0
 21 22  1  0
  7  6  1  0
 22  3  1  0
  3  4  1  0
  3 23  1  0
  6  5  1  0
  5  4  1  0
 18 23  1  0
  7 23  1  0
 14 15  2  0
  8  9  2  0
  7  8  1  0
 19 20  2  0
  8 10  1  0
  3  2  1  1
 10 11  2  0
  2  1  1  0
 10 35  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 13 36  1  0
  6 33  1  0
  6 34  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.814  -0.537  -3.495  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.393  -0.264  -2.053  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.025   0.370  -1.857  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.090  -0.605  -2.460  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.549  -0.212  -2.188  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.795   0.257  -0.757  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.616   0.057   0.044  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.484  -1.076   0.840  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.337  -1.896   1.126  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.101  -1.137   1.332  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.486  -0.106   0.725  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.414   0.804   1.361  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.464   0.591   2.236  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.129   1.710   2.741  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.727   3.004   2.375  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.658   3.202   1.494  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.002   2.089   0.994  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.057   2.030   0.050  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.520   3.121  -0.648  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.528   4.281  -0.244  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.976   2.793  -2.050  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.076   1.718  -2.653  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.333   0.630  -0.320  0.00  0.00           C+0
HETATM   24  H   UNK     0      -1.803   0.371  -4.104  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.836  -0.931  -3.511  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.172  -1.284  -3.969  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.148   0.394  -1.605  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.448  -1.219  -1.514  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.965  -0.701  -3.545  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.924  -1.611  -2.051  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.870   0.567  -2.889  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.189  -1.076  -2.404  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.638  -0.297  -0.328  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.068   1.314  -0.711  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.168  -1.656   2.235  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.763  -0.409   2.530  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.959   1.580   3.432  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.253   3.866   2.781  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.366   4.211   1.222  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.878   3.704  -2.653  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.031   2.532  -2.056  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.373   1.544  -3.695  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.937   2.142  -2.697  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1   27   28                                             
CONECT    3   22    4   23    2                                             
CONECT    4    3    5   29   30                                             
CONECT    5    6    4   31   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7    6   23    8                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   35                                                  
CONECT   11   23   12   10                                                  
CONECT   12   13   17   11                                                  
CONECT   13   14   12   36                                                  
CONECT   14   13   15   37                                                  
CONECT   15   16   14   38                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   12   18                                                  
CONECT   18   19   17   23                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   40   41                                             
CONECT   22   21    3   42   43                                             
CONECT   23   11    3   18    7                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35   10                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

RDKit          3D

43 47  0  0  0  0  0  0  0  0999 V2000
   -1.8139   -0.5368   -3.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.2644   -2.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    0.3701   -1.8573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0903   -0.6045   -2.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -0.2116   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    0.2571   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    0.0567    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -1.0757    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.8955    1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -1.1374    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -0.1055    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.8043    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    0.5910    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    1.7095    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    3.0044    2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    3.2023    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    2.0894    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    2.0296    0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    3.1209   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    4.2809   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    2.7935   -2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.7179   -2.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.6301   -0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8028    0.3711   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.9308   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.2839   -3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    0.3938   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -1.2186   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.7008   -3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -1.6105   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.5669   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.0763   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.2972   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    1.3139   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.6564    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.4094    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    1.5802    3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    3.8662    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    4.2113    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    3.7045   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    2.5322   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    1.5438   -3.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.1423   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 14 13  1  0
 15 16  1  0
 16 17  2  0
 12 13  2  0
 12 17  1  0
 19 21  1  0
 17 18  1  0
 23 11  1  1
 11 12  1  0
 21 22  1  0
  7  6  1  0
 22  3  1  0
  3  4  1  0
  3 23  1  0
  6  5  1  0
  5  4  1  0
 18 23  1  0
  7 23  1  0
 14 15  2  0
  8  9  2  0
  7  8  1  0
 19 20  2  0
  8 10  1  0
  3  2  1  1
 10 11  2  0
  2  1  1  0
 10 35  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 13 36  1  0
  6 33  1  0
  6 34  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀N₂O₂

Average Mass

308.3810 Da

Monoisotopic Mass

308.15248 Da

IUPAC Name

(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.7.1.0^{2,7}.0^{8,19}.0^{15,19}]nonadeca-2,4,6,8-tetraene-10,18-dione

Traditional Name

(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.7.1.0^{2,7}.0^{8,19}.0^{15,19}]nonadeca-2,4,6,8-tetraene-10,18-dione

CAS Registry Number

Not Available

SMILES

[H]C1=C2C3=C([H])C([H])=C([H])C([H])=C3N3C(=O)C([H])([H])C([H])([H])[C@@]4(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(C1=O)[C@@]234

InChI Identifier

InChI=1S/C19H20N2O2/c1-2-18-9-5-11-20-17(23)12-14-13-6-3-4-7-15(13)21(19(14,18)20)16(22)8-10-18/h3-4,6-7,12H,2,5,8-11H2,1H3/t18-,19+/m1/s1

InChI Key

LUXCFVAZXZITNG-MOPGFXCFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kopsia singapurensis	LOTUS Database	35616633
Melodinus henryi	JEOL database	Feng, T., et al, J. Nat. Prod. 73, 22 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhazinilam alkaloids. These are alkaloids with a structure based on the rhazinilam skeleton, a tetracyclic compound with a complex tetracyclic carbon skeleton containing pyrrole ring embedded in its indolizine core.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Rhazinilam alkaloids

Sub Class

Not Available

Direct Parent

Rhazinilam alkaloids

Alternative Parents

Substituents

Rhazinilam skeleton
Pyrroloindole
Diazanaphthalene
Azaspirodecane
Naphthyridine
Indole
Indole or derivatives
Delta-lactam
Piperidinone
Piperidine
Benzenoid
Pyrrole
Pyrroline
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.17	ALOGPS
logP	2.63	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.62 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.16 m³·mol⁻¹	ChemAxon
Polarizability	33.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

74174436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134949938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Low YY, Hong FJ, Lim KH, Thomas NF, Kam TS: Transformations of the 2,7-Seco Aspidosperma alkaloid leuconolam, structure revision of epi-leuconolam, and partial syntheses of leuconoxine and leuconodines A and F. J Nat Prod. 2014 Feb 28;77(2):327-38. doi: 10.1021/np400922x. Epub 2014 Jan 15. [PubMed:24428198 ]
Feng, T., et al. (2010). Feng, T., et al, J. Nat. Prod. 73, 22 (2010). J. Nat. Prod..

Showing NP-Card for melodinine E (NP0035001)

MOL for NP0035001 (melodinine E)

3D MOL for NP0035001 (melodinine E)

3D SDF for NP0035001 (melodinine E)

3D-SDF for NP0035001 (melodinine E)

PDB for NP0035001 (melodinine E)

3D PDB for NP0035001 (melodinine E)

SMILES for NP0035001 (melodinine E)

INCHI for NP0035001 (melodinine E)

Structure for NP0035001 (melodinine E)

3D Structure for NP0035001 (melodinine E)