NP-MRD: Showing NP-Card for 16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one (NP0240450)

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Record Information

Version

2.0

Created at

2022-09-07 00:16:22 UTC

Updated at

2022-09-07 00:16:22 UTC

NP-MRD ID

NP0240450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

Description

16,17-Dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]Henicosa-3(11),4(8),9,14,16,18-hexaen-12-one belongs to the class of organic compounds known as rotenoid o-glycosides. Rotenoid O-glycosides are compounds containing a carbohydrate moiety glycosidically linked to the rotenoid backbone at the C8-position. 16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one is found in Amorpha fruticosa. 16,17-Dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]Henicosa-3(11),4(8),9,14,16,18-hexaen-12-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505312D          

 50 56  0  0  0  0            999 V2000
    1.5210   -2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9245   -2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202   -2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6455   -2.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -3.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3973   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9443   -3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1351   -1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5639   -1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2845   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3838    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8126    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1170    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8377   -0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4089   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4214   -1.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2971   -2.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0178   -2.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5890   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6015   -3.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8683   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1602   -2.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 10 18  1  0  0  0  0
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 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 39 40  1  0  0  0  0
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 36 43  1  0  0  0  0
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 33 45  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 31 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

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   -3.0041    0.7255   -2.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
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 42 39  1  0
 48 47  1  0
 23  5  1  0
 36 37  1  0
 31 32  1  0
 17 10  1  0
 28 27  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 38 82  1  0
 45 89  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 47 90  1  6
 34 79  1  6
 35 80  1  0
 35 81  1  0
 26 75  1  0
 26 76  1  0
 25 74  1  6
 29 77  1  0
 30 78  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  5 55  1  6
  7 56  1  6
  8 57  1  0
  8 58  1  0
 10 59  1  1
 12 60  1  0
 12 61  1  0
 13 62  1  1
 14 63  1  0
 15 64  1  1
 16 65  1  0
 17 66  1  1
 18 67  1  0
 19 68  1  6
 20 69  1  0
 21 70  1  6
 22 71  1  0
 23 72  1  6
 24 73  1  0
M  END


  Mrv1533004161505312D          

 50 56  0  0  0  0            999 V2000
    1.5210   -2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9245   -2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202   -2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -3.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -3.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1351   -1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8558   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5639   -1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2845   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927   -1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9801   -0.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6882    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    0.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3838    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1045    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1170    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8377   -0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4089   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4214   -1.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2971   -2.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0178   -2.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5890   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6015   -3.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8683   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1602   -2.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 31 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)C1C(CO2)OC2=C3CC(OC3=CC=C2C1=O)C(=C)COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3

> <INCHI_KEY>
CMQOKNQYLSMKJC-UHFFFAOYSA-N

> <FORMULA>
C34H40O16

> <MOLECULAR_WEIGHT>
704.678

> <EXACT_MASS>
704.231635208

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
71.35548323782481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3,8,10,14(19),15,17-hexaen-12-one

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.8719296916666673

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.084988824599492

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.560152497205873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
221.51999999999998

> <JCHEM_REFRACTIVITY>
166.35110000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3,8,10,14(19),15,17-hexaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.839  -5.242   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.589  -3.897   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.129  -3.873   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.878  -2.528   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.418  -2.505   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.168  -1.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.707  -1.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.498  -2.458   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.037  -2.435   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.828  -3.756   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.368  -3.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.380  -2.573   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.797  -3.178   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.659  -4.712   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.158  -5.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.408  -6.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.868  -6.423   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.078  -5.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.538  -5.125   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.789  -6.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.748  -3.803   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.208  -3.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.459  -5.172   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.919  -5.195   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.169  -6.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.629  -6.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.118  -2.388   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.095  -0.848   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.464  -3.137   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.786  -2.347   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      22.131  -3.097   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      23.453  -2.306   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      24.798  -3.056   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.120  -2.266   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      26.096  -0.726   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      27.418   0.064   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      27.395   1.604   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      28.716   2.394   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.062   1.644   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      31.383   2.435   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      30.085   0.105   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      31.430  -0.645   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      28.763  -0.686   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      28.787  -2.225   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      24.821  -4.596   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      26.166  -5.346   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      23.499  -5.386   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      23.523  -6.926   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      22.154  -4.637   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.832  -5.427   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    8   22                                                  
CONECT   22   21    5   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   49                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36   44                                                  
CONECT   44   43                                                            
CONECT   45   33   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   31   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀O₁₆

Average Mass

704.6780 Da

Monoisotopic Mass

704.23164 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)C1C(CO2)OC2=C3CC(OC3=CC=C2C1=O)C(=C)COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3

InChI Key

CMQOKNQYLSMKJC-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
Amorpha fruticosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rotenoid o-glycosides. Rotenoid O-glycosides are compounds containing a carbohydrate moiety glycosidically linked to the rotenoid backbone at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Rotenoid O-glycosides

Alternative Parents

Substituents

Rotenoid-8p-o-glycoside
Rotenone or derivatives
8-prenylated isoflavanone
Chromeno-3,4b-chromene
Rotenoid
Isoflavanone
Isoflavan
Isoflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Chromane
1-benzopyran
Coumaran
Aryl ketone
Anisole
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Oxane
Secondary alcohol
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen 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	0.14	ALOGPS
logP	-0.87	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	221.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.35 m³·mol⁻¹	ChemAxon
Polarizability	71.36 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

4586437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one (NP0240450)

MOL for NP0240450 (16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)

3D MOL for NP0240450 (16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)

3D SDF for NP0240450 (16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)

3D-SDF for NP0240450 (16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)

PDB for NP0240450 (16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)

3D PDB for NP0240450 (16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)

SMILES for NP0240450 (16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)

INCHI for NP0240450 (16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)

Structure for NP0240450 (16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)

3D Structure for NP0240450 (16,17-dimethoxy-6-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]prop-1-en-2-yl}-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)