NP-MRD: Showing NP-Card for methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate (NP0207501)

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Record Information

Version

2.0

Created at

2022-09-05 04:08:15 UTC

Updated at

2022-09-05 04:08:16 UTC

NP-MRD ID

NP0207501

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate

Description

Methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate is found in Garcinia atroviridis. Methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502182D          

 34 35  0  0  0  0            999 V2000
    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 O   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 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
    0.0000   -1.6500    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
    0.0000   -2.4750    0.0000 C   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 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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -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
   -3.5724   -0.4125    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 66 67  0  0  0  0  0  0  0  0999 V2000
    4.6906   -3.6027   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -2.2283   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -1.2455   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -1.7125   -0.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959    0.1597   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    0.4362    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951   -0.6261    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    1.7292    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    2.7181    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    4.0324    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    2.4759   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    1.1361   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.0474   -0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.5279   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    0.8890    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    1.7629    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    0.4145    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    0.7881    2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    2.1304    2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    3.0824    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    3.0819    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083    4.3642    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.4785    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -0.9529    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -1.6517   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -2.9541    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -3.6694   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -3.6947    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.8453   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -1.7167   -1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -1.2527   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -0.3393   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.7521   -2.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    0.0046   -3.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -3.7638   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007   -4.1145    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -4.0163   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378   -0.5080    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    1.9181    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635    4.3662    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    3.3117   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    2.1077    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.8022    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.0123    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    2.3772    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    3.8954   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    3.4231    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    2.1832   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    4.4739    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    5.2086    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    4.2702    3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -0.0954    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.6355    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -1.1202   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -3.0180   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008   -4.5529   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -4.1195   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -3.6053    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -4.7576    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345   -3.2835    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2587    0.7961   -3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
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 17 18  1  0
 18 19  1  0
 19 20  2  3
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 20 22  1  0
 17 23  2  0
 23 24  1  0
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 25 26  2  3
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 23 29  1  0
 29 30  1  0
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 29 32  2  0
 32 33  1  0
 33 34  1  0
 12  5  1  0
 32 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 16 42  1  0
 18 43  1  0
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 31 61  1  0
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 31 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
M  END


  Mrv1533004201502182D          

 34 35  0  0  0  0            999 V2000
    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 O   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 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
    0.0000   -1.6500    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
    0.0000   -2.4750    0.0000 C   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 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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207501

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(O)C=C(O)C=C1OC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O8/c1-14(2)8-10-17-18(11-9-15(3)4)23(31-5)25(32-6)24(22(17)29)34-20-13-16(27)12-19(28)21(20)26(30)33-7/h8-9,12-13,27-29H,10-11H2,1-7H3

> <INCHI_KEY>
UZZVQFICGYQPFZ-UHFFFAOYSA-N

> <FORMULA>
C26H32O8

> <MOLECULAR_WEIGHT>
472.534

> <EXACT_MASS>
472.20971799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.5113939065823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
6.358105465333333

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.803254131678395

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.112467991052464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7721510813425856

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
131.6788

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   14   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoic acid	Generator

Chemical Formula

C₂₆H₃₂O₈

Average Mass

472.5340 Da

Monoisotopic Mass

472.20972 Da

IUPAC Name

methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate

Traditional Name

methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C=C(O)C=C1OC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C(OC)=C1OC

InChI Identifier

InChI=1S/C26H32O8/c1-14(2)8-10-17-18(11-9-15(3)4)23(31-5)25(32-6)24(22(17)29)34-20-13-16(27)12-19(28)21(20)26(30)33-7/h8-9,12-13,27-29H,10-11H2,1-7H3

InChI Key

UZZVQFICGYQPFZ-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
Garcinia atroviridis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Methoxyphenol
Salicylic acid or derivatives
Dimethoxybenzene
O-dimethoxybenzene
4-alkoxyphenol
Benzoic acid or derivatives
Methoxybenzene
Benzoyl
Phenoxy compound
Anisole
Phenol ether
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Methyl ester
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.72	ALOGPS
logP	6.36	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	131.68 m³·mol⁻¹	ChemAxon
Polarizability	49.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101249096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate (NP0207501)

MOL for NP0207501 (methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate)

3D MOL for NP0207501 (methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate)

3D SDF for NP0207501 (methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate)

3D-SDF for NP0207501 (methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate)

PDB for NP0207501 (methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate)

3D PDB for NP0207501 (methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate)

SMILES for NP0207501 (methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate)

INCHI for NP0207501 (methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate)

Structure for NP0207501 (methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate)

3D Structure for NP0207501 (methyl 2,4-dihydroxy-6-[2-hydroxy-5,6-dimethoxy-3,4-bis(3-methylbut-2-en-1-yl)phenoxy]benzoate)