NP-MRD: Showing NP-Card for quinosuaveoline A (NP0037881)

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Record Information

Version

2.0

Created at

2021-06-20 20:42:14 UTC

Updated at

2021-06-30 00:10:21 UTC

NP-MRD ID

NP0037881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

quinosuaveoline A

Provided By

JEOL Database JEOL Logo

Description

Quinosuaveoline A belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. quinosuaveoline A is found in Oricia suaveolens, Oricia suaWeolens and Vepris suaveolens. quinosuaveoline A was first documented in 2008 (PMID: 18950230). Based on a literature review very few articles have been published on Quinosuaveoline A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122423D          

 40 43  0  0  0  0            999 V2000
   -3.4766   -1.0408    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.1396    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    0.7019    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    0.5621    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.1626    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.2919   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.9608   -1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -1.6392   -1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6746   -2.3198   -3.2594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2926   -3.6049   -3.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -3.5966   -3.3641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7058   -4.2641   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.9183   -4.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.3125    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.2104   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.0316    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    1.1752    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    1.8905    3.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    2.0256    3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    2.7475    5.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    2.6853    5.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.9258    4.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    1.4860    3.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -1.5354    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -0.7957    4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -1.7398    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.6083    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.9149   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -2.3634   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -1.6341   -4.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -5.3276   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -4.1989   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.8043   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -4.9975   -4.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -3.5863   -4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -3.4287   -5.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -0.3135   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.4916    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    3.2259    6.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.7166    4.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  3  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 14 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 23 19  1  0  0  0  0
 18 19  2  0  0  0  0
 17  4  2  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  4  5  1  0  0  0  0
  9 30  1  6  0  0  0
  5 27  1  0  0  0  0
 16 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 15 37  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
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 12 31  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
 13 36  1  0  0  0  0
M  END

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.4766   -1.0408    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.1396    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    0.7019    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    0.5621    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.1626    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.2919   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.9608   -1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -1.6392   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -2.3198   -3.2594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2926   -3.6049   -3.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -3.5966   -3.3641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7058   -4.2641   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.9183   -4.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.3125    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.2104   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.0316    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    1.1752    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    1.8905    3.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    2.0256    3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    2.7475    5.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    2.6853    5.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.9258    4.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    1.4860    3.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -1.5354    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -0.7957    4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -1.7398    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.6083    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.9149   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -2.3634   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -1.6341   -4.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -5.3276   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -4.1989   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.8043   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -4.9975   -4.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -3.5863   -4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -3.4287   -5.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -0.3135   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.4916    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    3.2259    6.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.7166    4.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  3  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  5  6  2  0
  3  2  1  0
  3  4  1  0
 14 15  1  0
  6 14  1  0
  2  1  1  0
 17 18  1  0
  6  7  1  0
 14 16  2  0
  7  8  1  0
  8  9  1  0
 11  9  1  0
 10 11  1  0
  9 10  1  0
 16 17  1  0
 23 19  1  0
 18 19  2  0
 17  4  2  0
 11 12  1  1
 11 13  1  0
  4  5  1  0
  9 30  1  6
  5 27  1  0
 16 38  1  0
 21 39  1  0
 22 40  1  0
 15 37  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 28  1  0
  8 29  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END


  Mrv1652306202122423D          

 40 43  0  0  0  0            999 V2000
   -3.4766   -1.0408    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.1396    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    0.7019    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    0.5621    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.1626    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.2919   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.9608   -1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -1.6392   -1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6746   -2.3198   -3.2594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2926   -3.6049   -3.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -3.5966   -3.3641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7058   -4.2641   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.9183   -4.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.3125    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.2104   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.0316    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    1.1752    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    1.8905    3.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    2.0256    3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    2.7475    5.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    2.6853    5.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.9258    4.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    1.4860    3.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -1.5354    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -0.7957    4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -1.7398    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.6083    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.9149   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -2.3634   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -1.6341   -4.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -5.3276   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -4.1989   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.8043   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -4.9975   -4.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -3.5863   -4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -3.4287   -5.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -0.3135   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.4916    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    3.2259    6.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.7166    4.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  3  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 14 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 23 19  1  0  0  0  0
 18 19  2  0  0  0  0
 17  4  2  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  4  5  1  0  0  0  0
  9 30  1  6  0  0  0
  5 27  1  0  0  0  0
 16 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 15 37  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
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 12 31  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
 13 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])=C1C([H])=C([H])OC1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO5/c1-17(2)14(23-17)8-22-13-6-10-11(7-12(13)19)18-16-9(4-5-21-16)15(10)20-3/h4-7,14,19H,8H2,1-3H3/t14-/m0/s1

> <INCHI_KEY>
LQPWEAMYPNIDSY-AWEZNQCLSA-N

> <FORMULA>
C17H17NO5

> <MOLECULAR_WEIGHT>
315.325

> <EXACT_MASS>
315.110672651

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.00612706516671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxyfuro[2,3-b]quinolin-7-ol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.576996385333332

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.728531493921934

> <JCHEM_PKA_STRONGEST_BASIC>
3.305921761221189

> <JCHEM_POLAR_SURFACE_AREA>
77.25

> <JCHEM_REFRACTIVITY>
81.482

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxyfuro[2,3-b]quinolin-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.4766   -1.0408    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.1396    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    0.7019    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    0.5621    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.1626    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.2919   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.9608   -1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -1.6392   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -2.3198   -3.2594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2926   -3.6049   -3.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -3.5966   -3.3641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7058   -4.2641   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.9183   -4.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.3125    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.2104   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.0316    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    1.1752    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    1.8905    3.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    2.0256    3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    2.7475    5.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    2.6853    5.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.9258    4.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    1.4860    3.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -1.5354    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -0.7957    4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -1.7398    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.6083    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.9149   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -2.3634   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -1.6341   -4.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -5.3276   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -4.1989   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.8043   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -4.9975   -4.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -3.5863   -4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -3.4287   -5.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -0.3135   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.4916    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    3.2259    6.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.7166    4.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  3  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  5  6  2  0
  3  2  1  0
  3  4  1  0
 14 15  1  0
  6 14  1  0
  2  1  1  0
 17 18  1  0
  6  7  1  0
 14 16  2  0
  7  8  1  0
  8  9  1  0
 11  9  1  0
 10 11  1  0
  9 10  1  0
 16 17  1  0
 23 19  1  0
 18 19  2  0
 17  4  2  0
 11 12  1  1
 11 13  1  0
  4  5  1  0
  9 30  1  6
  5 27  1  0
 16 38  1  0
 21 39  1  0
 22 40  1  0
 15 37  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 28  1  0
  8 29  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  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      -3.477  -1.041   2.968  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.243   0.140   2.197  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.031   0.702   2.547  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.919   0.562   1.688  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.987  -0.163   0.473  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.132  -0.292  -0.343  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.201  -0.961  -1.535  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.981  -1.639  -1.965  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.675  -2.320  -3.259  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.293  -3.605  -3.427  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.143  -3.597  -3.364  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.706  -4.264  -2.148  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.806  -3.918  -4.667  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.319   0.313   0.067  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.446   0.210  -0.703  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.398   1.032   1.255  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.297   1.175   2.081  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.458   1.891   3.200  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.645   2.026   3.950  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.673   2.748   5.106  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.941   2.685   5.588  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.736   1.926   4.763  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.900   1.486   3.702  0.00  0.00           C+0
HETATM   24  H   UNK     0      -4.363  -1.535   2.559  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.680  -0.796   4.015  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.636  -1.740   2.896  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.937  -0.608   0.192  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.786  -0.915  -2.136  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.304  -2.363  -1.208  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.677  -1.634  -4.097  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.882  -5.328  -2.341  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.038  -4.199  -1.284  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.661  -3.804  -1.876  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.791  -4.997  -4.851  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.849  -3.586  -4.653  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.309  -3.429  -5.511  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.181  -0.314  -1.484  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.342   1.492   1.537  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.115   3.226   6.509  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.787   1.717   4.902  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3   23    2    4                                                  
CONECT    4    3   17    5                                                  
CONECT    5    6    4   27                                                  
CONECT    6    5   14    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   28   29                                             
CONECT    9    8   11   10   30                                             
CONECT   10   11    9                                                       
CONECT   11    9   10   12   13                                             
CONECT   12   11   31   32   33                                             
CONECT   13   11   34   35   36                                             
CONECT   14   15    6   16                                                  
CONECT   15   14   37                                                       
CONECT   16   14   17   38                                                  
CONECT   17   18   16    4                                                  
CONECT   18   17   19                                                       
CONECT   19   20   23   18                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23   40                                                  
CONECT   23    3   22   19                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    5                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

RDKit          3D

40 43  0  0  0  0  0  0  0  0999 V2000
   -3.4766   -1.0408    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.1396    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    0.7019    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    0.5621    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.1626    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.2919   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.9608   -1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -1.6392   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -2.3198   -3.2594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2926   -3.6049   -3.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -3.5966   -3.3641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7058   -4.2641   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.9183   -4.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.3125    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.2104   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.0316    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    1.1752    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    1.8905    3.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    2.0256    3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    2.7475    5.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    2.6853    5.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.9258    4.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    1.4860    3.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -1.5354    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -0.7957    4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -1.7398    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.6083    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.9149   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -2.3634   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -1.6341   -4.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -5.3276   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -4.1989   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.8043   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -4.9975   -4.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -3.5863   -4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -3.4287   -5.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -0.3135   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.4916    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    3.2259    6.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.7166    4.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  3  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  5  6  2  0
  3  2  1  0
  3  4  1  0
 14 15  1  0
  6 14  1  0
  2  1  1  0
 17 18  1  0
  6  7  1  0
 14 16  2  0
  7  8  1  0
  8  9  1  0
 11  9  1  0
 10 11  1  0
  9 10  1  0
 16 17  1  0
 23 19  1  0
 18 19  2  0
 17  4  2  0
 11 12  1  1
 11 13  1  0
  4  5  1  0
  9 30  1  6
  5 27  1  0
 16 38  1  0
 21 39  1  0
 22 40  1  0
 15 37  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 28  1  0
  8 29  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₁₇NO₅

Average Mass

315.3250 Da

Monoisotopic Mass

315.11067 Da

IUPAC Name

6-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxyfuro[2,3-b]quinolin-7-ol

Traditional Name

6-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxyfuro[2,3-b]quinolin-7-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])=C1C([H])=C([H])OC1=N2

InChI Identifier

InChI=1S/C17H17NO5/c1-17(2)14(23-17)8-22-13-6-10-11(7-12(13)19)18-16-9(4-5-21-16)15(10)20-3/h4-7,14,19H,8H2,1-3H3/t14-/m0/s1

InChI Key

LQPWEAMYPNIDSY-AWEZNQCLSA-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

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
Oricia suaveolens	Plant	KNApSAcK
Oricia suaWeolens	JEOL database	Wansi, J. D., et al, J. Nat. Prod., 71, 1942 (2008)
Vepris suaveolens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Furanoquinolines

Direct Parent

Furanoquinolines

Alternative Parents

Substituents

Furanoquinoline
Furopyridine
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Furan
Heteroaromatic compound
Azacycle
Ether
Oxirane
Dialkyl ether
Oxacycle
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
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
logP	3.24	ALOGPS
logP	2.58	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.73	ChemAxon
pKa (Strongest Basic)	3.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.25 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.48 m³·mol⁻¹	ChemAxon
Polarizability	33.01 Å³	ChemAxon
Number of Rings	4	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

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

135953335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wansi JD, Mesaik MA, Chiozem DD, Devkota KP, Gaboriaud-Kolar N, Lallemand MC, Wandji J, Choudhary MI, Sewald N: Oxidative burst inhibitory and cytotoxic indoloquinazoline and furoquinoline alkaloids from Oricia suaveolens. J Nat Prod. 2008 Nov;71(11):1942-5. doi: 10.1021/np800276f. Epub 2008 Oct 24. [PubMed:18950230 ]
Wansi, J. D., et al. (2008). Wansi, J. D., et al, J. Nat. Prod., 71, 1942 (2008). J. Nat. Prod..

Showing NP-Card for quinosuaveoline A (NP0037881)

MOL for NP0037881 (quinosuaveoline A)

3D MOL for NP0037881 (quinosuaveoline A)

3D SDF for NP0037881 (quinosuaveoline A)

3D-SDF for NP0037881 (quinosuaveoline A)

PDB for NP0037881 (quinosuaveoline A)

3D PDB for NP0037881 (quinosuaveoline A)

SMILES for NP0037881 (quinosuaveoline A)

INCHI for NP0037881 (quinosuaveoline A)

Structure for NP0037881 (quinosuaveoline A)

3D Structure for NP0037881 (quinosuaveoline A)