NP-MRD: Showing NP-Card for (2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone (NP0035539)

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Record Information

Version

2.0

Created at

2021-06-20 18:57:26 UTC

Updated at

2021-06-30 00:06:34 UTC

NP-MRD ID

NP0035539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone

Provided By

JEOL Database JEOL Logo

Description

(2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone (2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone is found in Cleistocalyx operculatus. (2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone was first documented in 2010 (Dao, T.-T., et al.). Based on a literature review a small amount of articles have been published on (2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120573D          

 41 43  0  0  0  0            999 V2000
   -0.7350   -1.9435   -3.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.9310   -2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.5911   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -3.1862   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -4.1445   -3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.8497   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -3.3390   -2.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -1.9937   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -1.6357    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -1.4223   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.7396   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -1.1919   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.4786   -0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.3177    1.0917 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9916    0.3877    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0666    1.2836   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.2110    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.3813    2.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    3.1423    3.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    2.7470    4.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.5909    4.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    0.8278    3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.5689    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7766   -0.9346   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -4.4847   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -3.6656   -4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -5.0464   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -3.8251   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -2.4524    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -1.4418    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -0.7438   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.9603    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.4073    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.9615    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    2.7081    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    4.0424    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    3.3379    5.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.2795    5.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -0.0729    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
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  1 26  1  0  0  0  0
 16 36  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.7350   -1.9435   -3.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.9310   -2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.5911   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -3.1862   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -4.1445   -3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.8497   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -3.3390   -2.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -1.9937   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -1.6357    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -1.4223   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.7396   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -1.1919   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.4786   -0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.3177    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    0.3877    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0666    1.2836   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.2110    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.3813    2.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    3.1423    3.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    2.7470    4.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.5909    4.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    0.8278    3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.5689    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9526   -4.4847   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -3.6656   -4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -5.0464   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -3.8251   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -2.4524    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -1.4418    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -0.7438   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.9603    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.4073    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.9615    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    2.7081    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    4.0424    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    3.3379    5.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.2795    5.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -0.0729    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 21 22  1  0
 22 17  2  0
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  6  4  1  0
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  2  1  1  0
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 15 16  1  6
 18 37  1  0
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  1 24  1  0
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  1 26  1  0
 16 36  1  0
M  END


  Mrv1652306202120573D          

 41 43  0  0  0  0            999 V2000
   -0.7350   -1.9435   -3.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.9310   -2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.5911   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -3.1862   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -4.1445   -3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.8497   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -3.3390   -2.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -1.9937   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -1.6357    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -1.4223   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.7396   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -1.1919   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.4786   -0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.3177    1.0917 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9916    0.3877    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0666    1.2836   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.2110    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.3813    2.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    3.1423    3.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    2.7470    4.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.5909    4.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    0.8278    3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.5689    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4653   -0.9603    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7187    1.9615    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0710    4.0424    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    3.3379    5.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.2795    5.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -0.0729    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
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 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C(=O)C([H])([H])[C@](O[H])(O2)C2=C([H])C([H])=C([H])C([H])=C2[H])C(OC([H])([H])[H])=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c1-10-15(20)11(2)17-14(16(10)22-3)13(19)9-18(21,23-17)12-7-5-4-6-8-12/h4-8,20-21H,9H2,1-3H3/t18-/m0/s1

> <INCHI_KEY>
BIMVXOYXXZYVJF-SFHVURJKSA-N

> <FORMULA>
C18H18O5

> <MOLECULAR_WEIGHT>
314.337

> <EXACT_MASS>
314.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.254635907202285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
3.4717261649999998

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.951936782200727

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.566697692745679

> <JCHEM_PKA_STRONGEST_BASIC>
-4.574301520884242

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
85.34090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenyl-3H-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.7350   -1.9435   -3.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.9310   -2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.5911   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -3.1862   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -4.1445   -3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.8497   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -3.3390   -2.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -1.9937   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -1.6357    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -1.4223   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.7396   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -1.1919   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.4786   -0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.3177    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    0.3877    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0666    1.2836   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.2110    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.3813    2.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    3.1423    3.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    2.7470    4.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.5909    4.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    0.8278    3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.5689    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -2.1896   -3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -1.9672   -4.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -0.9346   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -4.4847   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -3.6656   -4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -5.0464   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -3.8251   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -2.4524    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -1.4418    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -0.7438   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.9603    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.4073    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.9615    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    2.7081    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    4.0424    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    3.3379    5.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.2795    5.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -0.0729    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 21 22  1  0
 22 17  2  0
 17 18  1  0
 19 20  1  0
  6  4  1  0
 10 23  1  0
 11 12  1  0
 12 14  1  0
 14 15  1  0
 15 23  1  0
 12 13  2  0
  4  3  2  0
  8  9  1  0
  3 11  1  0
  6  7  1  0
 20 21  2  0
  4  5  1  0
 10  8  1  0
  3  2  1  0
 15 17  1  0
  8  6  2  0
  2  1  1  0
 10 11  2  0
 15 16  1  6
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 14 34  1  0
 14 35  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
  7 30  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 16 36  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      -0.735  -1.944  -3.452  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.392  -2.931  -2.477  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.772  -2.591  -1.832  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.968  -3.186  -2.284  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.958  -4.144  -3.446  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.164  -2.850  -1.629  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.373  -3.339  -2.050  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.181  -1.994  -0.516  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.482  -1.636   0.155  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.972  -1.422  -0.084  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.763  -1.740  -0.713  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.488  -1.192  -0.123  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.603  -1.479  -0.552  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.354  -0.318   1.092  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.992   0.388   1.073  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.067   1.284  -0.039  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.157   1.211   2.355  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.396   2.381   2.546  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.525   3.142   3.710  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.414   2.747   4.705  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.172   1.591   4.540  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.045   0.828   3.376  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.051  -0.569   0.988  0.00  0.00           O+0
HETATM   24  H   UNK     0      -1.727  -2.190  -3.843  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.026  -1.967  -4.287  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.777  -0.935  -3.029  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.953  -4.485  -3.709  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.396  -3.666  -4.327  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.530  -5.046  -3.200  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.268  -3.825  -2.882  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.208  -2.452   0.089  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.343  -1.442   1.223  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.909  -0.744  -0.315  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.465  -0.960   1.973  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.176   0.407   1.069  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.719   1.962   0.209  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.309   2.708   1.783  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.071   4.042   3.840  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.514   3.338   5.612  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.864   1.280   5.318  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.648  -0.073   3.281  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3    4   11    2                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4   27   28   29                                             
CONECT    6    4    7    8                                                  
CONECT    7    6   30                                                       
CONECT    8    9   10    6                                                  
CONECT    9    8   31   32   33                                             
CONECT   10   23    8   11                                                  
CONECT   11   12    3   10                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   34   35                                             
CONECT   15   14   23   17   16                                             
CONECT   16   15   36                                                       
CONECT   17   22   18   15                                                  
CONECT   18   19   17   37                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21   39                                                  
CONECT   21   22   20   40                                                  
CONECT   22   21   17   41                                                  
CONECT   23   10   15                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    7                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

RDKit          3D

41 43  0  0  0  0  0  0  0  0999 V2000
   -0.7350   -1.9435   -3.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.9310   -2.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.5911   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -3.1862   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -4.1445   -3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.8497   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -3.3390   -2.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -1.9937   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -1.6357    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -1.4223   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.7396   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -1.1919   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.4786   -0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.3177    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    0.3877    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0666    1.2836   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.2110    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.3813    2.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    3.1423    3.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    2.7470    4.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.5909    4.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    0.8278    3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.5689    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -2.1896   -3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -1.9672   -4.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -0.9346   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -4.4847   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -3.6656   -4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -5.0464   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -3.8251   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -2.4524    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -1.4418    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -0.7438   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.9603    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.4073    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.9615    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    2.7081    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    4.0424    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    3.3379    5.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.2795    5.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -0.0729    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 21 22  1  0
 22 17  2  0
 17 18  1  0
 19 20  1  0
  6  4  1  0
 10 23  1  0
 11 12  1  0
 12 14  1  0
 14 15  1  0
 15 23  1  0
 12 13  2  0
  4  3  2  0
  8  9  1  0
  3 11  1  0
  6  7  1  0
 20 21  2  0
  4  5  1  0
 10  8  1  0
  3  2  1  0
 15 17  1  0
  8  6  2  0
  2  1  1  0
 10 11  2  0
 15 16  1  6
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 14 34  1  0
 14 35  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
  7 30  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 16 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₅

Average Mass

314.3370 Da

Monoisotopic Mass

314.11542 Da

IUPAC Name

(2S)-2,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-2,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenyl-3H-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C(C(=O)C([H])([H])[C@](O[H])(O2)C2=C([H])C([H])=C([H])C([H])=C2[H])C(OC([H])([H])[H])=C1C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H18O5/c1-10-15(20)11(2)17-14(16(10)22-3)13(19)9-18(21,23-17)12-7-5-4-6-8-12/h4-8,20-21H,9H2,1-3H3/t18-/m0/s1

InChI Key

BIMVXOYXXZYVJF-SFHVURJKSA-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
Syzygium nervosum	JEOL database	Dao, T.-T., et al, J. Nat. Prod. 73, 1636 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

5-O-methylated flavonoids

Alternative Parents

Substituents

5-methoxyflavonoid-skeleton
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ketone
Hemiacetal
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monomethoxyflavanone (CHEBI:70654 )
dihydroxyflavanone (CHEBI:70654 )

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	2.19	ALOGPS
logP	3.47	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.57	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.34 m³·mol⁻¹	ChemAxon
Polarizability	33.25 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	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

26362338

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

70654

Good Scents ID

Not Available

References

General References

Dao, T.-T., et al. (2010). Dao, T.-T., et al, J. Nat. Prod. 73, 1636 (2010). J. Nat. Prod..

Showing NP-Card for (2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone (NP0035539)

MOL for NP0035539 ((2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone)

3D MOL for NP0035539 ((2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone)

3D SDF for NP0035539 ((2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone)

3D-SDF for NP0035539 ((2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone)

PDB for NP0035539 ((2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone)

3D PDB for NP0035539 ((2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone)

SMILES for NP0035539 ((2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone)

INCHI for NP0035539 ((2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone)

Structure for NP0035539 ((2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone)

3D Structure for NP0035539 ((2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone)