NP-MRD: Showing NP-Card for (3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one (NP0269819)

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Record Information

Version

2.0

Created at

2022-09-08 15:25:32 UTC

Updated at

2022-09-08 15:25:32 UTC

NP-MRD ID

NP0269819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

Description

CHEMBL522403 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. (3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one is found in Peperomia dindygulensis. Based on a literature review very few articles have been published on CHEMBL522403.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217252D          

 31 33  0  0  1  0            999 V2000
    2.9646   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    2.0009    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  7 18  1  0  0  0  0
 19  6  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
  5 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -4.5404   -1.4570    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403   -1.8436    0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -1.3587    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.4839    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.0100   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.9584   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7166    0.3245    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -0.1810   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -0.7786   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -1.2725   -1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -1.1774   -2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -0.8856    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -1.4847    1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390   -0.7862    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -0.3942    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -0.5138    3.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -0.0083    4.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    0.1956    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    2.2671   -0.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3867    2.3711   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    3.7838   -2.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    4.2346   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    5.3872   -0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    3.0847   -0.2372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5351    3.4915    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -0.3933   -1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699   -1.2711   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -1.7011   -3.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -1.7483   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -2.6418   -1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -4.0420   -1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932   -1.6368    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.3614    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -2.0334    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -0.1669    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    1.2386    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -0.1319   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -0.0918   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -1.6740   -2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   -1.6110   -3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    0.1979    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643   -1.3228    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.6738    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.2092    5.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    1.0922    4.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -0.4419    4.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.5596    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    2.8776   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.2714   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    1.8647   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    2.5664   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    4.5932    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    3.0821    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    3.0740    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -0.0454   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -1.3728   -4.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1654   -4.5761   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -4.2841   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -4.4697   -2.6367 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 26  2  0
 26 27  1  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
  5  6  1  0
  6 19  1  0
 19 20  1  0
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 22 23  2  0
 22 24  1  0
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 10 11  1  0
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 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 29  3  1  0
 24 19  1  0
 18  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
 26 55  1  0
 28 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
  6 36  1  1
 19 48  1  6
 20 49  1  0
 20 50  1  0
 24 51  1  1
 25 52  1  0
 25 53  1  0
 25 54  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
M  END


  Mrv1652309082217252D          

 31 33  0  0  1  0            999 V2000
    2.9646   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    2.0009    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  7 18  1  0  0  0  0
 19  6  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
  5 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1OC)C([C@@H]1COC(=O)[C@H]1C)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(24)21(29-5)17(8-13)26-2)14-9-18(27-3)22(30-6)19(10-14)28-4/h7-10,12,15,20,24H,11H2,1-6H3/t12-,15+,20?/m0/s1

> <INCHI_KEY>
AEHBVQHJSNELOD-CAIAHIEYSA-N

> <FORMULA>
C23H28O8

> <MOLECULAR_WEIGHT>
432.469

> <EXACT_MASS>
432.178417862

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.949330089951765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

> <JCHEM_LOGP>
2.9647844669999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.90633506848211

> <JCHEM_PKA_STRONGEST_BASIC>
-4.226805871388393

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
112.9907

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       5.534  -0.115   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.200  -0.885   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.867  -0.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.533  -0.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.199  -0.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.134  -0.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.469  -0.885   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.803  -0.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.469   2.195   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.469   3.735   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.802   3.735   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.468   4.505   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.468   1.425   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.134  -2.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.111  -3.330   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.364  -4.795   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.904  -4.795   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.810  -6.041   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.380  -3.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.845  -2.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.199   1.425   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.533   2.195   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.533   3.735   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.867   1.425   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.200   2.195   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.200   3.735   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    7                                                       
CONECT   19    6   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   19   25                                                  
CONECT   25   24                                                            
CONECT   26    5   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    3   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₈

Average Mass

432.4690 Da

Monoisotopic Mass

432.17842 Da

IUPAC Name

(3S,4S)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

Traditional Name

(3S,4S)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1OC)C([C@@H]1COC(=O)[C@H]1C)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(24)21(29-5)17(8-13)26-2)14-9-18(27-3)22(30-6)19(10-14)28-4/h7-10,12,15,20,24H,11H2,1-6H3/t12-,15+,20?/m0/s1

InChI Key

AEHBVQHJSNELOD-CAIAHIEYSA-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
Peperomia dindygulensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Gamma butyrolactone
Oxolane
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.96	ChemAxon
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.99 m³·mol⁻¹	ChemAxon
Polarizability	44.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9728565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11553787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one (NP0269819)

MOL for NP0269819 ((3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

3D MOL for NP0269819 ((3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

3D SDF for NP0269819 ((3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

3D-SDF for NP0269819 ((3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

PDB for NP0269819 ((3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

3D PDB for NP0269819 ((3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

SMILES for NP0269819 ((3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

INCHI for NP0269819 ((3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

Structure for NP0269819 ((3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

3D Structure for NP0269819 ((3s,4s)-4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)