NP-MRD: Showing NP-Card for 5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan (NP0038462)

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Record Information

Version

2.0

Created at

2021-06-20 21:08:41 UTC

Updated at

2021-06-30 00:11:15 UTC

NP-MRD ID

NP0038462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan

Provided By

JEOL Database JEOL Logo

Description

(2R)-2alpha-(3-Methoxy-5-hydroxyphenyl)-3-(chloromethyl)-4alpha-(3-hydroxy-4-methoxybenzyl)tetrahydrofuran-3alpha-ol belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. 5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan is found in Viburnum foetidum var. foedidum. 5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan was first documented in 2009 (Chen, X.-Q., et al.). Based on a literature review very few articles have been published on (2R)-2alpha-(3-Methoxy-5-hydroxyphenyl)-3-(chloromethyl)-4alpha-(3-hydroxy-4-methoxybenzyl)tetrahydrofuran-3alpha-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123083D          

 50 52  0  0  0  0            999 V2000
   -5.5723    3.8717    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    3.9763    1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    3.3077    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    3.3476    3.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    2.7028    4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    2.7192    5.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    2.0202    3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    1.9777    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.2664    1.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6881    0.7767    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.9502   -0.7454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6147    1.3189   -0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6126    2.0475   -0.9423 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1706    1.1544   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    1.2655   -3.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.4296   -4.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.5291   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.4097   -4.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -1.3321   -6.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -0.6330   -2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -1.5646   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    0.1912   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    2.1316    1.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3104    3.4271    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.3752    2.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7471    0.9022    3.0208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    2.6276    1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    2.8285    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    4.4104    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    4.3450   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    3.8818    4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    3.1774    6.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    1.5180    4.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0329    1.7396   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4537    2.4254   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    2.0080   -3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5675   -0.3553   -6.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2622   -1.5564   -6.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -2.0263   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.0759   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    3.8504    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    2.9715    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.9644    3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    2.5860    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
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 12 37  1  1  0  0  0
  9 34  1  1  0  0  0
 11 35  1  0  0  0  0
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 22 46  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
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  4 31  1  0  0  0  0
  7 33  1  0  0  0  0
 21 45  1  0  0  0  0
 19 42  1  0  0  0  0
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  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 24 47  1  0  0  0  0
  6 32  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
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   -5.3492    3.9763    1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    3.3077    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1524    1.2664    1.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7176    1.2655   -3.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.4296   -4.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.5291   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.4097   -4.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -1.3321   -6.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -0.6330   -2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -1.5646   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    0.1912   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    2.1316    1.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3104    3.4271    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.3752    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.9022    3.0208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    2.6276    1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9041    3.8818    4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3639    2.5860    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  1  0
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M  END


  Mrv1652306202123083D          

 50 52  0  0  0  0            999 V2000
   -5.5723    3.8717    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    3.9763    1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    3.3077    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    3.3476    3.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    2.7028    4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    2.7192    5.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    2.0202    3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    1.9777    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.2664    1.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6881    0.7767    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.9502   -0.7454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6147    1.3189   -0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6126    2.0475   -0.9423 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1706    1.1544   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    1.2655   -3.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.4296   -4.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.5291   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.4097   -4.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5766   -1.5646   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    0.1912   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    2.1316    1.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7799   -2.0263   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8964    3.8504    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    2.9715    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.9644    3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    2.5860    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 23 25  1  0  0  0  0
  9  8  1  0  0  0  0
 12 23  1  0  0  0  0
  8 27  1  0  0  0  0
 20 17  2  0  0  0  0
 27  3  2  0  0  0  0
  3  4  1  0  0  0  0
 17 16  1  0  0  0  0
  4  5  2  0  0  0  0
 23  9  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
 16 15  2  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3  2  1  0  0  0  0
 14 22  2  0  0  0  0
  2  1  1  0  0  0  0
 22 20  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  6  0  0  0
 14 13  1  0  0  0  0
  5  6  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 12 37  1  1  0  0  0
  9 34  1  1  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 16 41  1  0  0  0  0
 15 40  1  0  0  0  0
 22 46  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 27 50  1  0  0  0  0
  4 31  1  0  0  0  0
  7 33  1  0  0  0  0
 21 45  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 24 47  1  0  0  0  0
  6 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C(=C1[H])[C@@]1([H])OC([H])([H])[C@@]([H])(C([H])([H])C2=C([H])C(O[H])=C(OC([H])([H])[H])C([H])=C2[H])[C@]1(O[H])C([H])([H])Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClO6/c1-25-16-8-13(7-15(22)9-16)19-20(24,11-21)14(10-27-19)5-12-3-4-18(26-2)17(23)6-12/h3-4,6-9,14,19,22-24H,5,10-11H2,1-2H3/t14-,19-,20-/m1/s1

> <INCHI_KEY>
SJPGKSDYOLODOA-JSNMRZPZSA-N

> <FORMULA>
C20H23ClO6

> <MOLECULAR_WEIGHT>
394.85

> <EXACT_MASS>
394.1183162

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.97428090279448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R)-3-(chloromethyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-2-(3-hydroxy-5-methoxyphenyl)oxolan-3-ol

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.890371056

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.107704611462244

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.236538111335106

> <JCHEM_PKA_STRONGEST_BASIC>
-3.80047032898342

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
101.3877

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-3-(chloromethyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-2-(3-hydroxy-5-methoxyphenyl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.5723    3.8717    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    3.9763    1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    3.3077    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    3.3476    3.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    2.7028    4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    2.7192    5.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    2.0202    3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    1.9777    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.2664    1.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6881    0.7767    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.9502   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    1.3189   -0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6126    2.0475   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    1.1544   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    1.2655   -3.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.4296   -4.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.5291   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.4097   -4.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -1.3321   -6.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -0.6330   -2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -1.5646   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    0.1912   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    2.1316    1.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3104    3.4271    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.3752    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.9022    3.0208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    2.6276    1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    2.8285    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    4.4104    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    4.3450   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    3.8818    4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    3.1774    6.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    1.5180    4.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    0.3627    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.0215   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    1.7396   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.3878    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    2.9317   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.4254   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    2.0080   -3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.5569   -5.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -0.3553   -6.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -2.0906   -6.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -1.5564   -6.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -2.0263   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.0759   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    3.8504    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    2.9715    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.9644    3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    2.5860    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 23 25  1  0
  9  8  1  0
 12 23  1  0
  8 27  1  0
 20 17  2  0
 27  3  2  0
  3  4  1  0
 17 16  1  0
  4  5  2  0
 23  9  1  0
  5  7  1  0
  7  8  2  0
 16 15  2  0
 20 21  1  0
  9 10  1  0
 17 18  1  0
 15 14  1  0
 18 19  1  0
 10 11  1  0
  3  2  1  0
 14 22  2  0
  2  1  1  0
 22 20  1  0
 25 26  1  0
 11 12  1  0
 23 24  1  6
 14 13  1  0
  5  6  1  0
 25 48  1  0
 25 49  1  0
 12 37  1  1
  9 34  1  1
 11 35  1  0
 11 36  1  0
 16 41  1  0
 15 40  1  0
 22 46  1  0
 13 38  1  0
 13 39  1  0
 27 50  1  0
  4 31  1  0
  7 33  1  0
 21 45  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 24 47  1  0
  6 32  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.572   3.872   0.537  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.349   3.976   1.938  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.267   3.308   2.442  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.154   3.348   3.833  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.094   2.703   4.460  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.953   2.719   5.816  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.135   2.020   3.721  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.224   1.978   2.323  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.152   1.266   1.523  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.688   0.777   0.271  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.685   0.950  -0.745  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.615   1.319  -0.037  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.613   2.047  -0.942  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.171   1.154  -2.025  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.718   1.266  -3.348  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.221   0.430  -4.353  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.185  -0.529  -4.047  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.762  -1.410  -4.925  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.330  -1.332  -6.278  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.631  -0.633  -2.725  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.577  -1.565  -2.389  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.139   0.191  -1.719  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.080   2.132   1.147  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.310   3.427   0.632  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.081   2.375   2.284  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       1.747   0.902   3.021  0.00  0.00          Cl+0
HETATM   27  C   UNK     0      -3.303   2.628   1.693  0.00  0.00           C+0
HETATM   28  H   UNK     0      -5.710   2.829   0.234  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.496   4.410   0.305  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.761   4.345  -0.026  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.904   3.882   4.408  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.719   3.177   6.201  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.326   1.518   4.246  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.853   0.363   2.068  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.598   0.022  -1.317  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.033   1.740  -1.421  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.063   0.388   0.334  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.153   2.932  -1.401  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.454   2.425  -0.348  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.965   2.008  -3.608  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.838   0.557  -5.360  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.567  -0.355  -6.713  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.877  -2.091  -6.847  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.262  -1.556  -6.365  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.780  -2.026  -3.226  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.514   0.076  -0.706  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.896   3.850   1.287  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.927   2.971   1.926  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.619   2.964   3.083  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.364   2.586   0.609  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   27    4    2                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   32                                                       
CONECT    7    5    8   33                                                  
CONECT    8    9   27    7                                                  
CONECT    9    8   23   10   34                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   35   36                                             
CONECT   12   13   23   11   37                                             
CONECT   13   12   14   38   39                                             
CONECT   14   15   22   13                                                  
CONECT   15   16   14   40                                                  
CONECT   16   17   15   41                                                  
CONECT   17   20   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   42   43   44                                             
CONECT   20   17   21   22                                                  
CONECT   21   20   45                                                       
CONECT   22   14   20   46                                                  
CONECT   23   25   12    9   24                                             
CONECT   24   23   47                                                       
CONECT   25   23   26   48   49                                             
CONECT   26   25                                                            
CONECT   27    8    3   50                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
CONECT   50   27                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -5.5723    3.8717    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    3.9763    1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    3.3077    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    3.3476    3.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    2.7028    4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    2.7192    5.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    2.0202    3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    1.9777    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.2664    1.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6881    0.7767    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.9502   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    1.3189   -0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6126    2.0475   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    1.1544   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    1.2655   -3.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.4296   -4.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.5291   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.4097   -4.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -1.3321   -6.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -0.6330   -2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -1.5646   -2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    0.1912   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    2.1316    1.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3104    3.4271    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.3752    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.9022    3.0208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    2.6276    1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    2.8285    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    4.4104    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    4.3450   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    3.8818    4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    3.1774    6.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    1.5180    4.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    0.3627    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.0215   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    1.7396   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.3878    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    2.9317   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.4254   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    2.0080   -3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.5569   -5.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -0.3553   -6.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -2.0906   -6.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -1.5564   -6.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -2.0263   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.0759   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    3.8504    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    2.9715    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.9644    3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    2.5860    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 23 25  1  0
  9  8  1  0
 12 23  1  0
  8 27  1  0
 20 17  2  0
 27  3  2  0
  3  4  1  0
 17 16  1  0
  4  5  2  0
 23  9  1  0
  5  7  1  0
  7  8  2  0
 16 15  2  0
 20 21  1  0
  9 10  1  0
 17 18  1  0
 15 14  1  0
 18 19  1  0
 10 11  1  0
  3  2  1  0
 14 22  2  0
  2  1  1  0
 22 20  1  0
 25 26  1  0
 11 12  1  0
 23 24  1  6
 14 13  1  0
  5  6  1  0
 25 48  1  0
 25 49  1  0
 12 37  1  1
  9 34  1  1
 11 35  1  0
 11 36  1  0
 16 41  1  0
 15 40  1  0
 22 46  1  0
 13 38  1  0
 13 39  1  0
 27 50  1  0
  4 31  1  0
  7 33  1  0
 21 45  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 24 47  1  0
  6 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(2R)-2a-(3-Methoxy-5-hydroxyphenyl)-3-(chloromethyl)-4a-(3-hydroxy-4-methoxybenzyl)tetrahydrofuran-3a-ol	Generator
(2R)-2Α-(3-methoxy-5-hydroxyphenyl)-3-(chloromethyl)-4α-(3-hydroxy-4-methoxybenzyl)tetrahydrofuran-3α-ol	Generator

Chemical Formula

C₂₀H₂₃ClO₆

Average Mass

394.8500 Da

Monoisotopic Mass

394.11832 Da

IUPAC Name

(2R,3R,4R)-3-(chloromethyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-2-(3-hydroxy-5-methoxyphenyl)oxolan-3-ol

Traditional Name

(2R,3R,4R)-3-(chloromethyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-2-(3-hydroxy-5-methoxyphenyl)oxolan-3-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C(=C1[H])[C@@]1([H])OC([H])([H])[C@@]([H])(C([H])([H])C2=C([H])C(O[H])=C(OC([H])([H])[H])C([H])=C2[H])[C@]1(O[H])C([H])([H])Cl

InChI Identifier

InChI=1S/C20H23ClO6/c1-25-16-8-13(7-15(22)9-16)19-20(24,11-21)14(10-27-19)5-12-3-4-18(26-2)17(23)6-12/h3-4,6-9,14,19,22-24H,5,10-11H2,1-2H3/t14-,19-,20-/m1/s1

InChI Key

SJPGKSDYOLODOA-JSNMRZPZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Viburnum foetidum var. foedidum	JEOL database	Chen, X.-Q., et al, Chem. Pharm. Bull. 57, 1129 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Oxolane
Chlorohydrin
Halohydrin
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Alkyl chloride
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Alkyl halide
Organooxygen compound
Organochloride
Organohalogen 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	2.72	ALOGPS
logP	2.89	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.39 m³·mol⁻¹	ChemAxon
Polarizability	40.97 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

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

44474897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, X.-Q., et al. (2009). Chen, X.-Q., et al, Chem. Pharm. Bull. 57, 1129 (2009). Chem. Pharm. Bull..

Showing NP-Card for 5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan (NP0038462)

MOL for NP0038462 (5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan)

3D MOL for NP0038462 (5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan)

3D SDF for NP0038462 (5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan)

3D-SDF for NP0038462 (5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan)

PDB for NP0038462 (5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan)

3D PDB for NP0038462 (5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan)

SMILES for NP0038462 (5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan)

INCHI for NP0038462 (5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan)

Structure for NP0038462 (5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan)

3D Structure for NP0038462 (5,4',8-trihydroxy-3,3'-dimethoxy-8-chloromethylene-7,9'-epoxylignan)