NP-MRD: Showing NP-Card for 2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one (NP0190873)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 07:37:24 UTC

Updated at

2022-09-04 07:37:24 UTC

NP-MRD ID

NP0190873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

Description

2-Acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one is found in Elaphoglossum yungense. 2-Acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509382D          

 58 61  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   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
    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    3.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    4.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    6.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    6.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    6.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    7.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    7.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    8.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    8.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    8.7003    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 33  1  0  0  0  0
  9 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  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
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 55  2  0  0  0  0
 38 55  1  0  0  0  0
 55 56  1  0  0  0  0
 36 57  2  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

114117  0  0  0  0  0  0  0  0999 V2000
   -3.6703   -5.5021   -2.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -5.6917   -2.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -4.3560   -2.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -3.6573   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -4.2575   -0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -2.3473   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -1.7583   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.4049   -2.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.5173   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.0738   -2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.5218   -2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.3411   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -1.6735   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -1.9773   -0.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8299   -3.4712   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -1.4708    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764   -2.0585    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -1.3820    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465   -2.1399    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283    0.0865    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6547    0.6991    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7764    2.1694    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423    3.0615    2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109    4.5117    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    2.7028    3.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -1.6343   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193   -2.2203   -1.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -0.8106   -3.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -0.4823   -4.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -1.0631   -4.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    0.3166   -4.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -0.1972   -3.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543    0.6071   -4.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.1503   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    1.3613    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -0.3875    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    0.3294    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    1.0070    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    2.0681    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    2.6089   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    2.6865    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125    2.2496    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873    1.1541    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336    0.7258    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540   -0.2571    3.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1443    1.3881    2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527    0.6650    2.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0404    0.6272    4.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    0.5501    2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -0.5037    2.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    2.8593    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0774    3.9975   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2228    3.8316   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4614    5.1194    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    4.4611   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054    3.8544   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -1.6476    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -2.1485    0.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -5.7068   -4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -4.4688   -2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -6.1816   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -6.1163   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -6.4127   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821   -4.5411   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -3.7757   -3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -2.0031   -3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    1.1884   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.0251   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -1.4576    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -4.0091   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.6838    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -3.7952   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -0.3843    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -1.8633    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227   -3.1591    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302   -1.7031    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9269   -2.0223    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -3.2172    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532    0.2496   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    0.6175    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    0.4779    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6678    0.3241    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    2.5011    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    5.1125    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068    4.7755    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2881    4.6278    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008    1.9220    4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529    2.3765    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    3.5892    4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   -3.2256   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119   -0.8038   -3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -2.1695   -4.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091   -0.6433   -4.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.9818    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -0.3930    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    1.0765    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    3.3348   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4187    1.2629    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0969    2.4212    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1819    1.2408    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3979   -0.3214    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091   -0.4573    4.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9456    0.9638    5.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1973    1.2408    4.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   -0.9558    3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1139    3.5249   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9386    3.1069   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4299    4.8431   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4365    4.9151    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    5.0879    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4713    6.0929    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8818    5.3307   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    4.2421   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409   -2.9745    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 28 32  1  0
 32 33  2  0
  9 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 55 56  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 43 49  2  0
 49 50  1  0
 36 57  2  0
 57 58  1  0
 57  6  1  0
 32 11  1  0
 49 38  1  0
 56 41  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  3 64  1  0
  3 65  1  0
  8 66  1  0
 10 67  1  0
 10 68  1  0
 13 69  1  0
 15 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 19 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  0
 24 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 25 89  1  0
 27 90  1  0
 30 91  1  0
 30 92  1  0
 30 93  1  0
 35 94  1  0
 37 95  1  0
 37 96  1  0
 40 97  1  0
 53106  1  0
 53107  1  0
 53108  1  0
 54109  1  0
 54110  1  0
 54111  1  0
 55112  1  0
 56113  1  0
 46 98  1  0
 46 99  1  0
 47100  1  0
 47101  1  0
 48102  1  0
 48103  1  0
 48104  1  0
 50105  1  0
 58114  1  0
M  END


  Mrv1533004251509382D          

 58 61  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   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
    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    3.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    4.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    6.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    6.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    6.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    7.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    7.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    8.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    8.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    8.7003    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 33  1  0  0  0  0
  9 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  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
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 55  2  0  0  0  0
 38 55  1  0  0  0  0
 55 56  1  0  0  0  0
 36 57  2  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(CC=C(C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)=C(O)C(CC2=C(O)C3=C(OC(C)(C)C=C3)C(C(=O)CCC)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H56O12/c1-10-13-31(48)34-38(52)28(21-27-36(50)26-18-19-45(7,8)58-42(26)35(40(27)54)32(49)14-11-2)37(51)29(39(34)53)22-30-41(55)33(25(6)47)44(57)46(9,43(30)56)20-17-24(5)16-12-15-23(3)4/h15,17-19,50-54,56-57H,10-14,16,20-22H2,1-9H3

> <INCHI_KEY>
DCPXDAYXKKMUTO-UHFFFAOYSA-N

> <FORMULA>
C46H56O12

> <MOLECULAR_WEIGHT>
800.942

> <EXACT_MASS>
800.377177243

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
85.94338229833387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
10.324960167333334

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
5.18686910656608

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1304965993282017

> <JCHEM_PKA_STRONGEST_BASIC>
-5.026115865166035

> <JCHEM_POLAR_SURFACE_AREA>
219.11999999999995

> <JCHEM_REFRACTIVITY>
228.2215000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.198   7.091   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.183   8.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.807   9.917   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.710  10.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.236  11.632   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.246  12.811   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.753  11.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.280  13.346   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.796  13.614   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.323  15.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.840  15.328   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.333  16.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.573   1.246   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.195  -3.757   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   57                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   31                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   26                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   14   27   33                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   11   32                                                  
CONECT   32   31                                                            
CONECT   33   26                                                            
CONECT   34    9   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   57                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   55                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   41   49                                                  
CONECT   49   48   50   55                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   49   38   56                                                  
CONECT   56   55                                                            
CONECT   57   36    6   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₅₆O₁₂

Average Mass

800.9420 Da

Monoisotopic Mass

800.37718 Da

IUPAC Name

2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

Traditional Name

2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(CC=C(C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)=C(O)C(CC2=C(O)C3=C(OC(C)(C)C=C3)C(C(=O)CCC)=C2O)=C1O

InChI Identifier

InChI=1S/C46H56O12/c1-10-13-31(48)34-38(52)28(21-27-36(50)26-18-19-45(7,8)58-42(26)35(40(27)54)32(49)14-11-2)37(51)29(39(34)53)22-30-41(55)33(25(6)47)44(57)46(9,43(30)56)20-17-24(5)16-12-15-23(3)4/h15,17-19,50-54,56-57H,10-14,16,20-22H2,1-9H3

InChI Key

DCPXDAYXKKMUTO-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
Elaphoglossum yungense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
2,2-dimethyl-1-benzopyran
Acylphloroglucinol derivative
Butyrophenone
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Monoterpenoid
Benzenetriol
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Cyclic ketone
Ether
Enol
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
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	5.14	ALOGPS
logP	10.32	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.12 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	228.22 m³·mol⁻¹	ChemAxon
Polarizability	85.94 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one (NP0190873)

MOL for NP0190873 (2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one)

3D MOL for NP0190873 (2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one)

3D SDF for NP0190873 (2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one)

3D-SDF for NP0190873 (2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one)

PDB for NP0190873 (2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one)

3D PDB for NP0190873 (2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one)

SMILES for NP0190873 (2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one)

INCHI for NP0190873 (2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one)

Structure for NP0190873 (2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one)

3D Structure for NP0190873 (2-acetyl-6-({3-butanoyl-5-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,4,6-trihydroxyphenyl}methyl)-4-(3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one)