NP-MRD: Showing NP-Card for Uvariopsine (NP0024313)

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Record Information

Version

2.0

Created at

2021-06-19 16:43:53 UTC

Updated at

2021-06-29 23:48:33 UTC

NP-MRD ID

NP0024313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Uvariopsine

Provided By

JEOL Database JEOL Logo

Description

Uvariopsine is found in Dennettia tripetala. Uvariopsine was first documented in 2002 (Lopez-Martin, J., et al.). Based on a literature review very few articles have been published on (2-{5-methoxy-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]Heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-11-yl}ethyl)dimethylamine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118433D          

 45 48  0  0  0  0            999 V2000
   -2.2266    5.2983   -6.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    5.0841   -5.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    4.1955   -4.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    3.4805   -4.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    2.5986   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.3881   -2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    3.1343   -2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    3.0002   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.1402   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.3695   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.4890    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.3194    1.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3522   -0.6953    1.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4437   -0.7618    2.4299 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9973   -1.3397    3.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -1.5537    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.2832    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -0.1634   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    0.6816   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    1.4870   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569    0.6064   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -0.3502   -1.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0334   -0.8506   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    4.0166   -3.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7680    3.5676   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7795   -0.3981    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -1.6878    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8337   -1.4102    4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -1.1019    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -2.5861    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -1.5764    2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.9608    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -1.1921   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611    0.1247   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    4.5821   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 23 22  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 31  1  0  0  0  0
  8 30  1  0  0  0  0
  1 25  1  0  0  0  0
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  1 27  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
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 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.2266    5.2983   -6.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    5.0841   -5.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    4.1955   -4.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    3.4805   -4.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    2.5986   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.3881   -2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    3.1343   -2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    3.0002   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.1402   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.3695   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4437   -0.7618    2.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -1.3397    3.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -1.5537    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7569    0.6064   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -0.3502   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.8506   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    4.0166   -3.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    6.0298   -7.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    5.7163   -6.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    4.3763   -7.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    3.5761   -5.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    2.0721   -3.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    3.5676   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    2.0894    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.2906    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.0104    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.3981    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -1.6878    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5731   -2.3421    3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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  4  5  2  0
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 11 17  1  0
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 22 21  1  0
  3  2  1  0
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  2  1  1  0
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M  END


  Mrv1652306192118433D          

 45 48  0  0  0  0            999 V2000
   -2.2266    5.2983   -6.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    5.0841   -5.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    4.1955   -4.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    3.4805   -4.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    2.5986   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.3881   -2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4437   -0.7618    2.4299 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9973   -1.3397    3.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5994   -0.3502   -1.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0334   -0.8506   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  2  0  0  0  0
 23 22  1  0  0  0  0
  5  6  1  0  0  0  0
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  5 29  1  0  0  0  0
  9 31  1  0  0  0  0
  8 30  1  0  0  0  0
  1 25  1  0  0  0  0
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 12 33  1  0  0  0  0
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 16 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C([H])C3=C(C([H])=C4OC([H])([H])OC4=C23)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO3/c1-21(2)9-8-14-11-18-20(24-12-23-18)19-16(14)6-4-13-10-15(22-3)5-7-17(13)19/h4-7,10-11H,8-9,12H2,1-3H3

> <INCHI_KEY>
VOBOKMKHEYYRGG-UHFFFAOYSA-N

> <FORMULA>
C20H21NO3

> <MOLECULAR_WEIGHT>
323.392

> <EXACT_MASS>
323.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.126968739638414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{5-methoxy-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-11-yl}ethyl)dimethylamine

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.6478195033333334

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.297603647146515

> <JCHEM_POLAR_SURFACE_AREA>
30.930000000000003

> <JCHEM_REFRACTIVITY>
94.48620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{5-methoxy-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-11-yl}ethyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.2266    5.2983   -6.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    5.0841   -5.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    4.1955   -4.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    3.4805   -4.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    2.5986   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.3881   -2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    3.1343   -2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    3.0002   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.1402   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.3695   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.4890    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.3194    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.6953    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.7618    2.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -1.3397    3.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -1.5537    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.2832    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -0.1634   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    0.6816   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    1.4870   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569    0.6064   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -0.3502   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.8506   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    4.0166   -3.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    6.0298   -7.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    5.7163   -6.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    4.3763   -7.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    3.5761   -5.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    2.0721   -3.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    3.5676   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    2.0894    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.2906    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.0104    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.3981    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -1.6878    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.7040    4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -2.3421    3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -1.4102    4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -1.1019    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -2.5861    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -1.5764    2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.9608    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -1.1921   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611    0.1247   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    4.5821   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  3  2  0
  3  4  1  0
 10 11  2  0
  4  5  2  0
 23 22  1  0
  5  6  1  0
  6  7  2  0
 11 17  1  0
 17 18  2  0
  7  8  1  0
  6 20  1  0
 10  9  1  0
  9  8  2  0
 22 21  1  0
  3  2  1  0
 19 20  2  0
  2  1  1  0
 20 10  1  0
 11 12  1  0
 21 19  1  0
 12 13  1  0
 19 18  1  0
 13 14  1  0
  7 24  1  0
 14 15  1  0
 18 23  1  0
 14 16  1  0
 22 43  1  0
 22 44  1  0
 17 42  1  0
 24 45  1  0
  4 28  1  0
  5 29  1  0
  9 31  1  0
  8 30  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.227   5.298  -6.787  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   5.084  -5.701  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.732   4.196  -4.742  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.918   3.481  -4.726  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.192   2.599  -3.670  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.302   2.388  -2.584  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.101   3.134  -2.632  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.161   3.000  -1.615  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.383   2.140  -0.543  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.553   1.369  -0.429  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.762   0.489   0.689  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.745   0.319   1.809  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.352  -0.695   1.438  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.444  -0.762   2.430  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.997  -1.340   3.699  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.555  -1.554   1.894  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.928  -0.283   0.777  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.860  -0.163  -0.220  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.680   0.682  -1.295  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.535   1.487  -1.465  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.757   0.606  -2.138  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.599  -0.350  -1.475  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.033  -0.851  -0.256  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.832   4.017  -3.694  0.00  0.00           C+0
HETATM   25  H   UNK     0      -1.767   6.030  -7.458  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.177   5.716  -6.440  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.384   4.376  -7.356  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.659   3.576  -5.513  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.139   2.072  -3.721  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.768   3.568  -1.640  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.401   2.089   0.210  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.313   1.291   2.077  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.273  -0.010   2.712  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.780  -0.398   0.472  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.093  -1.688   1.283  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.250  -0.704   4.184  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.573  -2.342   3.571  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.834  -1.410   4.404  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.942  -1.102   0.974  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.259  -2.586   1.675  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.390  -1.576   2.603  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.105  -0.961   1.606  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.776  -1.192  -2.154  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.561   0.125  -1.250  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.098   4.582  -3.713  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3   24    4    2                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   30                                                  
CONECT    9   10    8   31                                                  
CONECT   10   11    9   20                                                  
CONECT   11   10   17   12                                                  
CONECT   12   11   13   32   33                                             
CONECT   13   12   14   34   35                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   36   37   38                                             
CONECT   16   14   39   40   41                                             
CONECT   17   11   18   42                                                  
CONECT   18   17   19   23                                                  
CONECT   19   20   21   18                                                  
CONECT   20    6   19   10                                                  
CONECT   21   22   19                                                       
CONECT   22   23   21   43   44                                             
CONECT   23   22   18                                                       
CONECT   24    3    7   45                                                  
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
   -2.2266    5.2983   -6.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    5.0841   -5.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    4.1955   -4.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    3.4805   -4.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    2.5986   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.3881   -2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    3.1343   -2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    3.0002   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.1402   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.3695   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.4890    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.3194    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.6953    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.7618    2.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -1.3397    3.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -1.5537    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.2832    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -0.1634   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    0.6816   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    1.4870   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569    0.6064   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -0.3502   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.8506   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    4.0166   -3.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    6.0298   -7.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    5.7163   -6.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    4.3763   -7.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    3.5761   -5.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    2.0721   -3.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    3.5676   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    2.0894    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.2906    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.0104    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.3981    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -1.6878    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.7040    4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -2.3421    3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -1.4102    4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -1.1019    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -2.5861    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -1.5764    2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.9608    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -1.1921   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611    0.1247   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    4.5821   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  3  2  0
  3  4  1  0
 10 11  2  0
  4  5  2  0
 23 22  1  0
  5  6  1  0
  6  7  2  0
 11 17  1  0
 17 18  2  0
  7  8  1  0
  6 20  1  0
 10  9  1  0
  9  8  2  0
 22 21  1  0
  3  2  1  0
 19 20  2  0
  2  1  1  0
 20 10  1  0
 11 12  1  0
 21 19  1  0
 12 13  1  0
 19 18  1  0
 13 14  1  0
  7 24  1  0
 14 15  1  0
 18 23  1  0
 14 16  1  0
 22 43  1  0
 22 44  1  0
 17 42  1  0
 24 45  1  0
  4 28  1  0
  5 29  1  0
  9 31  1  0
  8 30  1  0
  1 25  1  0
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  1 27  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁NO₃

Average Mass

323.3920 Da

Monoisotopic Mass

323.15214 Da

IUPAC Name

(2-{5-methoxy-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-11-yl}ethyl)dimethylamine

Traditional Name

(2-{5-methoxy-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-11-yl}ethyl)dimethylamine

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(C([H])=C([H])C3=C(C([H])=C4OC([H])([H])OC4=C23)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C20H21NO3/c1-21(2)9-8-14-11-18-20(24-12-23-18)19-16(14)6-4-13-10-15(22-3)5-7-17(13)19/h4-7,10-11H,8-9,12H2,1-3H3

InChI Key

VOBOKMKHEYYRGG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dennettia tripetala	KNApSAcK Database	22123792
Uvariopsis tripetala	JEOL database	Lopez-Martin, J., et al, Chem. Pharm. Bull. 50, 1613 (2002)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 6,6a-secoaporphines. These are alkaloids with a structure that contains an aminoethylphenanthrene moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

6,6a-secoaporphines

Sub Class

Not Available

Direct Parent

6,6a-secoaporphines

Alternative Parents

Substituents

6,6a-secoaporphine
Phenanthrene
Naphthalene
Benzodioxole
Phenethylamine
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Organopnictogen 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
logP	3.45	ALOGPS
logP	3.65	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.93 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.49 m³·mol⁻¹	ChemAxon
Polarizability	37.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00033463

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

13895191

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lopez-Martin, J., et al. (2002). Lopez-Martin, J., et al, Chem. Pharm. Bull. 50, 1613 (2002). Chem. Pharm. Bull..

Showing NP-Card for Uvariopsine (NP0024313)

MOL for NP0024313 (Uvariopsine)

3D MOL for NP0024313 (Uvariopsine)

3D SDF for NP0024313 (Uvariopsine)

3D-SDF for NP0024313 (Uvariopsine)

PDB for NP0024313 (Uvariopsine)

3D PDB for NP0024313 (Uvariopsine)

SMILES for NP0024313 (Uvariopsine)

INCHI for NP0024313 (Uvariopsine)

Structure for NP0024313 (Uvariopsine)

3D Structure for NP0024313 (Uvariopsine)