NP-MRD: Showing NP-Card for 9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate (NP0225045)

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Record Information

Version

2.0

Created at

2022-09-06 03:39:00 UTC

Updated at

2022-09-06 03:39:00 UTC

NP-MRD ID

NP0225045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate

Description

9,15-Dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]Icosa-2,4(8),9-trien-19-yl acetate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate is found in Ammocharis tinneana. 9,15-Dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]Icosa-2,4(8),9-trien-19-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516152D          

 28 33  0  0  0  0            999 V2000
    3.2636    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    0.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -0.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    0.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  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
 24 27  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
M  END

     RDKit          3D

 51 56  0  0  0  0  0  0  0  0999 V2000
    4.5312   -0.0655    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    0.8692    0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    0.5409   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.5398    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.2144   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -0.1232   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -0.1389   -2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.1926   -1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0955   -2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -0.7257   -3.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.4297   -3.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.2502    0.2572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5493    1.6921    0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3583    2.4131   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    3.0348   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    3.8112   -2.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    2.9201   -0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    2.1996    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    1.0253    2.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.9178    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -0.0263    1.7480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5480   -1.3983    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -2.3692    1.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1917   -3.6745    1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -4.2947    2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.0473   -0.0651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1563   -1.7028   -1.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.7058   -0.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3519    0.0307    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.0665    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    0.1647    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.3853   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -1.7980   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.4012   -4.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    1.6874    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    4.1494   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    4.7248   -2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    3.2212   -3.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    2.6851    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    2.9043    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    1.9525    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    0.2625    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.1856    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -1.5653    3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -1.6915    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -2.1603    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   -5.3420    2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -4.1674    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -3.7449    3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -2.0375   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -0.6232    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 18 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 12  1  0
 12 28  1  0
 28 27  1  0
 27 26  1  0
 12  5  1  6
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
  4 20  1  0
 26 23  1  0
  4  5  1  0
 12 21  1  0
 26 28  1  0
 11  7  1  0
 20 19  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 23 46  1  1
 22 44  1  0
 22 45  1  0
 21 43  1  1
 18 39  1  0
 18 40  1  0
 13 35  1  1
 16 36  1  0
 16 37  1  0
 16 38  1  0
 28 51  1  1
 26 50  1  6
  6 32  1  0
 10 33  1  0
 10 34  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 20 41  1  0
 20 42  1  0
M  END


  Mrv1533004191516152D          

 28 33  0  0  0  0            999 V2000
    3.2636    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    0.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -0.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    0.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  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
 24 27  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC2N3CC(OC(C)=O)C2(C2OC12)C1=CC2=C(OCO2)C(OC)=C1C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO7/c1-9(22)27-15-7-21-6-10-11(4-13-17(16(10)24-3)26-8-25-13)20(15)14(21)5-12(23-2)18-19(20)28-18/h4,12,14-15,18-19H,5-8H2,1-3H3

> <INCHI_KEY>
HUKHZLUIPVCSIS-UHFFFAOYSA-N

> <FORMULA>
C20H23NO7

> <MOLECULAR_WEIGHT>
389.404

> <EXACT_MASS>
389.147452085

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03223073213027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.4830213190000002

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.487354003865511

> <JCHEM_POLAR_SURFACE_AREA>
78.99000000000001

> <JCHEM_REFRACTIVITY>
94.81509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       6.092   3.175   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.330   1.654   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.131   0.687   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.516   1.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.496   0.275   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.424   1.700   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.689   0.347   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.288  -1.072   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.362  -2.302   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.167  -2.114   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.093  -3.344   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.769  -0.697   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.734  -1.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.170  -1.801   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.607  -2.356   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.369  -0.835   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.021  -0.587   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.315  -1.421   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.685  -0.717   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.125  -1.263   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.089  -0.063   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.246   1.225   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.760   0.822   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.465   1.656   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.540   3.194   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.246   4.028   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.096   0.952   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.940   1.969   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8    5   14   17                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15    3   14                                                  
CONECT   17   13   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   17   28                                                  
CONECT   28   27    6                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Value	Source
9,15-Dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0,.0,.0,.0,]icosa-2,4(8),9-trien-19-yl acetic acid	Generator
9,15-Dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetic acid	Generator

Chemical Formula

C₂₀H₂₃NO₇

Average Mass

389.4040 Da

Monoisotopic Mass

389.14745 Da

IUPAC Name

9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate

Traditional Name

9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate

CAS Registry Number

Not Available

SMILES

COC1CC2N3CC(OC(C)=O)C2(C2OC12)C1=CC2=C(OCO2)C(OC)=C1C3

InChI Identifier

InChI=1S/C20H23NO7/c1-9(22)27-15-7-21-6-10-11(4-13-17(16(10)24-3)26-8-25-13)20(15)14(21)5-12(23-2)18-19(20)28-18/h4,12,14-15,18-19H,5-8H2,1-3H3

InChI Key

HUKHZLUIPVCSIS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ammocharis tinneana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Pyran
Monosaccharide
Benzenoid
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a flavonol-3-O-glucoside-7-O-rhamnoside (CPD-5521 )

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	0.87	ALOGPS
logP	0.48	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	7.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.82 m³·mol⁻¹	ChemAxon
Polarizability	39.03 Å³	ChemAxon
Number of Rings	6	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

78180691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate (NP0225045)

MOL for NP0225045 (9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate)

3D MOL for NP0225045 (9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate)

3D SDF for NP0225045 (9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate)

3D-SDF for NP0225045 (9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate)

PDB for NP0225045 (9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate)

3D PDB for NP0225045 (9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate)

SMILES for NP0225045 (9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate)

INCHI for NP0225045 (9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate)

Structure for NP0225045 (9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate)

3D Structure for NP0225045 (9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0¹,¹³.0²,¹⁰.0⁴,⁸.0¹⁶,¹⁸]icosa-2,4(8),9-trien-19-yl acetate)