NP-MRD: Showing NP-Card for (1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol (NP0236942)

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Record Information

Version

2.0

Created at

2022-09-06 19:57:47 UTC

Updated at

2022-09-06 19:57:47 UTC

NP-MRD ID

NP0236942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol

Description

Lythrancepine I belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative. Based on a literature review very few articles have been published on Lythrancepine I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221572D          

 32 36  0  0  1  0            999 V2000
   10.0564   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314   -0.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8254    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8383    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182    0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -0.2511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9428   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -1.2316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9033   -2.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    0.1589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2445    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    1.1394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2002    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    2.4973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5978    3.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
 26 32  1  1  0  0  0
 22 32  1  6  0  0  0
 17 32  1  1  0  0  0
M  END

     RDKit          2D

 67 71  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    4.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    4.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776    3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    6.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    7.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    8.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    8.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    9.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    7.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    8.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962    7.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962    6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    5.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988    4.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195    2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013    1.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    6.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -2.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    4.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    7.3133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    5.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    3.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    4.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    6.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    6.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    8.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   10.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   10.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   10.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   10.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    8.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    9.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    9.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092    9.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    7.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    6.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350    4.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536    5.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    3.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633    5.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    3.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421    2.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -0.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1676   -0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  1  0
 28 27  1  0
 27 26  1  0
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 23 22  1  0
 22 21  1  0
 21 19  1  0
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 17 32  1  0
 17 11  1  0
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 14  9  2  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  8  3  1  0
  7  6  1  0
 32 26  1  0
 10 11  2  0
 32 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
 31 66  1  0
 31 67  1  0
 30 64  1  0
 30 65  1  0
 28 62  1  6
 29 63  1  0
 27 60  1  0
 27 61  1  0
 26 59  1  1
 25 57  1  0
 25 58  1  0
 24 55  1  0
 24 56  1  0
 23 53  1  0
 23 54  1  0
 22 52  1  6
 21 50  1  0
 21 51  1  0
 19 48  1  1
 20 49  1  0
 18 46  1  0
 18 47  1  0
 17 45  1  1
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 10 39  1  0
  7 38  1  0
M  END


  Mrv1652309062221572D          

 32 36  0  0  1  0            999 V2000
   10.0564   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314   -0.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8254    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8383    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182    0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -0.2511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9428   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -1.2316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9033   -2.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    0.1589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2445    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    1.1394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2002    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    2.4973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5978    3.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
 26 32  1  1  0  0  0
 22 32  1  6  0  0  0
 17 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0236942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2CC[C@@H](O)C[C@@H]3CCC[C@H]4C[C@H](O)C[C@@H](N34)C3=CC=C(OC)C(=C3)C1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H35NO4/c1-31-26-10-7-17-6-9-21(29)14-19-4-3-5-20-15-22(30)16-25(28(19)20)18-8-11-27(32-2)24(13-18)23(26)12-17/h7-8,10-13,19-22,25,29-30H,3-6,9,14-16H2,1-2H3/t19-,20-,21+,22-,25+/m0/s1

> <INCHI_KEY>
VGYYIDCLTXFNGW-CZLVRFMKSA-N

> <FORMULA>
C27H35NO4

> <MOLECULAR_WEIGHT>
437.58

> <EXACT_MASS>
437.256608611

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.3762688134325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,14R,16S,20S,22S)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1^{2,6}.1^{7,11}.0^{20,24}]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol

> <JCHEM_LOGP>
3.508334316333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.47616728374954

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.872598719372029

> <JCHEM_PKA_STRONGEST_BASIC>
9.215594280942243

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
126.27869999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,14R,16S,20S,22S)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1^{2,6}.1^{7,11}.0^{20,24}]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      18.772  -0.923   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.232  -0.909   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.474   0.431   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.256   1.758   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.498   3.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.958   3.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.176   1.786   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.934   0.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.900  -1.021   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.660  -1.935   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.249  -1.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.077   0.211   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.317   1.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.728   0.509   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.967   1.423   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.500   1.273   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.668  -0.469   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.227  -1.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.728  -2.299   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.286  -3.774   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.671  -1.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.113   0.297   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.056   1.417   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.498   2.892   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.997   3.247   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.053   2.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.707   3.798   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.982   4.662   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.449   6.106   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.513   4.833   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.948   4.274   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.612   0.652   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   11   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    6                                                       
CONECT   32   26   22   17                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₅NO₄

Average Mass

437.5800 Da

Monoisotopic Mass

437.25661 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C2CC[C@@H](O)C[C@@H]3CCC[C@H]4C[C@H](O)C[C@@H](N34)C3=CC=C(OC)C(=C3)C1=C2

InChI Identifier

InChI=1S/C27H35NO4/c1-31-26-10-7-17-6-9-21(29)14-19-4-3-5-20-15-22(30)16-25(28(19)20)18-8-11-27(32-2)24(13-18)23(26)12-17/h7-8,10-13,19-22,25,29-30H,3-6,9,14-16H2,1-2H3/t19-,20-,21+,22-,25+/m0/s1

InChI Key

VGYYIDCLTXFNGW-CZLVRFMKSA-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 quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizidines

Sub Class

Not Available

Direct Parent

Quinolizidines

Alternative Parents

Substituents

Quinolizidine
Anisole
Alkyl aryl ether
Aralkylamine
Piperidine
Benzenoid
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen 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

C00051375

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

12312584

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol (NP0236942)

MOL for NP0236942 ((1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol)

3D MOL for NP0236942 ((1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol)

3D SDF for NP0236942 ((1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol)

3D-SDF for NP0236942 ((1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol)

PDB for NP0236942 ((1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol)

3D PDB for NP0236942 ((1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol)

SMILES for NP0236942 ((1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol)

INCHI for NP0236942 ((1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol)

Structure for NP0236942 ((1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol)

3D Structure for NP0236942 ((1r,14r,16s,20s,22s)-5,8-dimethoxy-24-azapentacyclo[14.7.1.1²,⁶.1⁷,¹¹.0²⁰,²⁴]hexacosa-2,4,6(26),7(25),8,10-hexaene-14,22-diol)