NP-MRD: Showing NP-Card for 8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol (NP0324284)

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Record Information

Version

2.0

Created at

2022-09-12 04:16:17 UTC

Updated at

2022-09-12 04:16:17 UTC

NP-MRD ID

NP0324284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol

Description

8-[(3S)-5-methoxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl]-2,2-dimethyl-2H-chromen-5-ol belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. 8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol is found in Desmodium incanum. Based on a literature review very few articles have been published on 8-[(3S)-5-methoxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl]-2,2-dimethyl-2H-chromen-5-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206162D          

 31 35  0  0  1  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  5 31  1  0  0  0  0
M  END

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
    2.1261   -3.3904   -2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -2.3462   -2.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -1.3489   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -1.2568   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -0.2260   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037    0.7632    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    0.6703   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.3315   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -0.4383   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    0.4337   -0.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1172   -0.4634    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -1.6879    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -2.5476    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -2.1569    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -2.9580    2.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -0.9144    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -0.0929    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    1.1343    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    1.4195   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    2.8812    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    1.2271   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1197    0.5502    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -0.5386    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    1.2214    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    1.6258    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    1.8308    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    1.8845    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    0.8544    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    1.4966   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    0.1368    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -0.1378   -0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -4.3975   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -3.3929   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -3.3868   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -2.0092   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064   -1.5065   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.1244   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    1.1643   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -2.0758    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -3.5032    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -3.8590    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    3.3187   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    2.9150    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    3.4411    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    1.6892   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    0.1500   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566    1.7304   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1878    0.7846    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711   -1.1675    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645    2.1393    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    0.6469    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    2.5984    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    2.6774    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    0.8085   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    1.8336    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    2.4151   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    0.0163    2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.6769    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240   -0.8775    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 24  1  0
 24 25  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
  8  3  1  0
 17 11  1  0
 31  5  1  0
 25  7  1  0
 23 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  6
 24 50  1  0
 24 51  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
M  END


  Mrv1652309122206162D          

 31 35  0  0  1  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=CC(C)(C)O2)C2=C1C[C@H](CO2)C1=CC=C(O)C2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O5/c1-25(2)11-9-18-22(30-25)13-21(28-5)19-12-15(14-29-23(18)19)16-6-7-20(27)17-8-10-26(3,4)31-24(16)17/h6-11,13,15,27H,12,14H2,1-5H3/t15-/m1/s1

> <INCHI_KEY>
TXLYFPIMCNBCFX-OAHLLOKOSA-N

> <FORMULA>
C26H28O5

> <MOLECULAR_WEIGHT>
420.505

> <EXACT_MASS>
420.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.00735059249769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(3S)-5-methoxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl]-2,2-dimethyl-2H-chromen-5-ol

> <JCHEM_LOGP>
5.138818737333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.627232303353946

> <JCHEM_PKA_STRONGEST_BASIC>
-4.285790747927843

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
122.22930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3S)-5-methoxy-8,8-dimethyl-2H,3H,4H-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.861   7.607   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.851   5.893   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.344  17.350   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.324  17.350   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   16                                                       
CONECT   24   10   25                                                       
CONECT   25   24    7                                                       
CONECT   26    6   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28    5                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₅

Average Mass

420.5050 Da

Monoisotopic Mass

420.19367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=CC(C)(C)O2)C2=C1C[C@H](CO2)C1=CC=C(O)C2=C1OC(C)(C)C=C2

InChI Identifier

InChI=1S/C26H28O5/c1-25(2)11-9-18-22(30-25)13-21(28-5)19-12-15(14-29-23(18)19)16-6-7-20(27)17-8-10-26(3,4)31-24(16)17/h6-11,13,15,27H,12,14H2,1-5H3/t15-/m1/s1

InChI Key

TXLYFPIMCNBCFX-OAHLLOKOSA-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
Desmodium incanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
5-methoxyisoflavonoid-skeleton
Isoflavanol
Isoflavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17255954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16098007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol (NP0324284)

MOL for NP0324284 (8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol)

3D MOL for NP0324284 (8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol)

3D SDF for NP0324284 (8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol)

3D-SDF for NP0324284 (8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol)

PDB for NP0324284 (8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol)

3D PDB for NP0324284 (8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol)

SMILES for NP0324284 (8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol)

INCHI for NP0324284 (8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol)

Structure for NP0324284 (8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol)

3D Structure for NP0324284 (8-[(3s)-5-methoxy-8,8-dimethyl-2h,3h,4h-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol)