NP-MRD: Showing NP-Card for (2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+ (NP0031487)

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Record Information

Version

2.0

Created at

2021-06-19 22:33:28 UTC

Updated at

2021-06-30 00:00:06 UTC

NP-MRD ID

NP0031487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+

Provided By

JEOL Database JEOL Logo

Description

(2S,3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. (2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+ is found in Guanomyces polythrix. (2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+ was first documented in 2001 (Macias, M., et al.). Based on a literature review very few articles have been published on (2S,3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100333D          

 40 42  0  0  0  0            999 V2000
   -3.5196   -0.4866   -6.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -1.0320   -5.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.5712   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    0.3546   -4.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    0.7252   -3.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.6735   -4.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.0418   -5.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    0.2174   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.5624   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.4526   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.0002   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -0.9049   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.2771   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -0.7237   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.1063   -3.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.4986    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.7211    2.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3380   -1.4755    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.4465    1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2720   -1.6900    1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.3069    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    1.1134    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.7289   -7.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.5945   -6.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -0.9454   -7.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.8138   -5.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.8074   -5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.6198   -6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.2637   -4.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    1.6016   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -1.9986   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -1.8301   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    0.2297    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.5716    3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.9565    4.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.4964    3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.2146    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.4031    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -2.2023    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -1.4199    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  2  0  0  0  0
  8  9  1  0  0  0  0
  5  4  1  0  0  0  0
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 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.5196   -0.4866   -6.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -1.0320   -5.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.5712   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    0.3546   -4.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    0.7252   -3.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.6735   -4.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.0418   -5.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    0.2174   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.5624   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.4526   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.0002   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -0.9049   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.2771   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -0.7237   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.1063   -3.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.4986    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.7211    2.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3380   -1.4755    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.4465    1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2720   -1.6900    1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.3069    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    1.1134    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.7289   -7.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.5945   -6.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4327    0.8138   -5.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.8074   -5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.6198   -6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.2637   -4.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    1.6016   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -1.9986   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -1.8301   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    0.2297    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.5716    3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.9565    4.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.4964    3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.2146    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.4031    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -2.2023    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -1.4199    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  2  0
  8  9  1  0
  5  4  1  0
 11 21  1  0
 12 16  1  0
 16 17  1  0
 17 19  1  0
 19 21  1  0
  9 11  2  0
 21 22  2  0
  4  3  2  0
  9 10  1  0
 12 13  2  0
  5  6  1  0
  3 15  1  0
  3  2  1  0
 15 14  2  0
  2  1  1  0
 11 12  1  0
  6  7  1  0
 13 14  1  0
 19 20  1  0
 14  8  1  0
 17 18  1  0
 13 31  1  0
  4 26  1  0
 15 32  1  0
 17 33  1  1
 19 37  1  1
 10 30  1  0
  1 23  1  0
  1 24  1  0
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  7 27  1  0
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  7 29  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
M  END


  Mrv1652306202100333D          

 40 42  0  0  0  0            999 V2000
   -3.5196   -0.4866   -6.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -1.0320   -5.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.5712   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    0.3546   -4.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    0.7252   -3.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.6735   -4.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.0418   -5.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    0.2174   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.5624   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.4526   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.0002   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -0.9049   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.2771   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -0.7237   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.1063   -3.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.4986    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.7211    2.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3380   -1.4755    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.4465    1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2720   -1.6900    1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.3069    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    1.1134    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.7289   -7.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.5945   -6.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -0.9454   -7.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3128    1.8074   -5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.6198   -6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2289   -1.9986   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6433    0.2297    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.5716    3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.9565    4.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.4964    3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.2146    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.4031    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -2.2023    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -1.4199    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  2  0  0  0  0
  8  9  1  0  0  0  0
  5  4  1  0  0  0  0
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 17 19  1  0  0  0  0
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  4  3  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
  5  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3  2  1  0  0  0  0
 15 14  2  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0031487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@@]([H])(C([H])([H])[H])[C@]([H])(C2=O)C([H])([H])[H])=C([H])C2=C([H])C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O5/c1-8-9(2)22-13-6-10-5-11(20-3)7-12(21-4)14(10)17(19)15(13)16(8)18/h5-9,19H,1-4H3/t8-,9+/m1/s1

> <INCHI_KEY>
DALYWWKMTCBVOR-BDAKNGLRSA-N

> <FORMULA>
C17H18O5

> <MOLECULAR_WEIGHT>
302.326

> <EXACT_MASS>
302.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.805168898982835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.2916940346666665

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.490182826740348

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.127290190120208

> <JCHEM_PKA_STRONGEST_BASIC>
-4.398992693943653

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
81.4151

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2H,3H-naphtho[2,3-b]pyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.5196   -0.4866   -6.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -1.0320   -5.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.5712   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    0.3546   -4.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    0.7252   -3.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.6735   -4.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.0418   -5.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    0.2174   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.5624   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.4526   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.0002   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -0.9049   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.2771   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -0.7237   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.1063   -3.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.4986    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.7211    2.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3380   -1.4755    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.4465    1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2720   -1.6900    1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.3069    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    1.1134    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.7289   -7.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.5945   -6.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -0.9454   -7.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.8138   -5.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.8074   -5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.6198   -6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.2637   -4.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    1.6016   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -1.9986   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -1.8301   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    0.2297    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.5716    3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.9565    4.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.4964    3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.2146    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.4031    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -2.2023    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -1.4199    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  2  0
  8  9  1  0
  5  4  1  0
 11 21  1  0
 12 16  1  0
 16 17  1  0
 17 19  1  0
 19 21  1  0
  9 11  2  0
 21 22  2  0
  4  3  2  0
  9 10  1  0
 12 13  2  0
  5  6  1  0
  3 15  1  0
  3  2  1  0
 15 14  2  0
  2  1  1  0
 11 12  1  0
  6  7  1  0
 13 14  1  0
 19 20  1  0
 14  8  1  0
 17 18  1  0
 13 31  1  0
  4 26  1  0
 15 32  1  0
 17 33  1  1
 19 37  1  1
 10 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 18 34  1  0
 18 35  1  0
 18 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      -3.520  -0.487  -6.645  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.429  -1.032  -5.334  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.414  -0.571  -4.543  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.448   0.355  -4.906  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.454   0.725  -3.989  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.443   1.674  -4.424  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.554   1.042  -5.062  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.414   0.217  -2.659  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.538   0.562  -1.654  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.540   1.453  -1.969  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.476  -0.000  -0.368  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.532  -0.905  -0.052  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.457  -1.277  -1.022  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.417  -0.724  -2.312  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.388  -1.106  -3.254  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.669  -1.499   1.175  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.094  -0.721   2.235  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.338  -1.476   3.538  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.390  -0.447   1.977  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.272  -1.690   1.897  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.484   0.307   0.671  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.382   1.113   0.436  0.00  0.00           O+0
HETATM   23  H   UNK     0      -2.630  -0.729  -7.235  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.691   0.595  -6.612  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.381  -0.945  -7.139  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.433   0.814  -5.888  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.313   1.807  -5.248  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.254   0.620  -6.027  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.002   0.264  -4.435  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.102   1.602  -1.177  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.229  -1.999  -0.758  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.155  -1.830  -2.984  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.643   0.230   2.298  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.414  -1.572   3.719  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.111  -0.957   4.390  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.055  -2.496   3.492  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.766   0.215   2.768  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.909  -2.403   1.150  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.320  -2.202   2.863  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.296  -1.420   1.616  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1                                                       
CONECT    3    4   15    2                                                  
CONECT    4    5    3   26                                                  
CONECT    5    8    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6   27   28   29                                             
CONECT    8    5    9   14                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   30                                                       
CONECT   11   21    9   12                                                  
CONECT   12   16   13   11                                                  
CONECT   13   12   14   31                                                  
CONECT   14   15   13    8                                                  
CONECT   15    3   14   32                                                  
CONECT   16   12   17                                                       
CONECT   17   16   19   18   33                                             
CONECT   18   17   34   35   36                                             
CONECT   19   17   21   20   37                                             
CONECT   20   19   38   39   40                                             
CONECT   21   11   19   22                                                  
CONECT   22   21                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    4                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30   10                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   18                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   20                                                            
CONECT   40   20                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

RDKit          3D

40 42  0  0  0  0  0  0  0  0999 V2000
   -3.5196   -0.4866   -6.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -1.0320   -5.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.5712   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    0.3546   -4.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    0.7252   -3.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.6735   -4.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.0418   -5.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    0.2174   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.5624   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.4526   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.0002   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -0.9049   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.2771   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -0.7237   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.1063   -3.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.4986    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.7211    2.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3380   -1.4755    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.4465    1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2720   -1.6900    1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.3069    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    1.1134    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.7289   -7.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.5945   -6.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -0.9454   -7.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.8138   -5.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.8074   -5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.6198   -6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.2637   -4.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    1.6016   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -1.9986   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -1.8301   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    0.2297    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.5716    3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.9565    4.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.4964    3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.2146    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.4031    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -2.2023    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -1.4199    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  2  0
  8  9  1  0
  5  4  1  0
 11 21  1  0
 12 16  1  0
 16 17  1  0
 17 19  1  0
 19 21  1  0
  9 11  2  0
 21 22  2  0
  4  3  2  0
  9 10  1  0
 12 13  2  0
  5  6  1  0
  3 15  1  0
  3  2  1  0
 15 14  2  0
  2  1  1  0
 11 12  1  0
  6  7  1  0
 13 14  1  0
 19 20  1  0
 14  8  1  0
 17 18  1  0
 13 31  1  0
  4 26  1  0
 15 32  1  0
 17 33  1  1
 19 37  1  1
 10 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(2,3)-5-Hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho(2,3-b)-pyran-4-one	MeSH
(2S,3R)-5-Hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho(2,3-b)-pyran-4-one	MeSH
H-DDD-NP	MeSH

Chemical Formula

C₁₇H₁₈O₅

Average Mass

302.3260 Da

Monoisotopic Mass

302.11542 Da

IUPAC Name

(2S,3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one

Traditional Name

(2S,3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2H,3H-naphtho[2,3-b]pyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(O[C@@]([H])(C([H])([H])[H])[C@]([H])(C2=O)C([H])([H])[H])=C([H])C2=C([H])C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C12

InChI Identifier

InChI=1S/C17H18O5/c1-8-9(2)22-13-6-10-5-11(20-3)7-12(21-4)14(10)17(19)15(13)16(8)18/h5-9,19H,1-4H3/t8-,9+/m1/s1

InChI Key

DALYWWKMTCBVOR-BDAKNGLRSA-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
Guanomyces polythrix	JEOL database	Macias, M., et al, Phytochemistry 58, 751 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Benzochromone
Naphthopyranone
Chromone
1-naphthol
Chromane
Benzopyran
Naphthalene
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Vinylogous acid
Ketone
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.88	ALOGPS
logP	3.29	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.13	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.42 m³·mol⁻¹	ChemAxon
Polarizability	31.81 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

9263117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11087971

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Macias, M., et al. (2001). Macias, M., et al, Phytochemistry 58, 751 (2001) . Phytochem..

Showing NP-Card for (2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+ (NP0031487)

MOL for NP0031487 ((2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+)

3D MOL for NP0031487 ((2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+)

3D SDF for NP0031487 ((2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+)

3D-SDF for NP0031487 ((2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+)

PDB for NP0031487 ((2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+)

3D PDB for NP0031487 ((2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+)

SMILES for NP0031487 ((2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+)

INCHI for NP0031487 ((2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+)

Structure for NP0031487 ((2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+)

3D Structure for NP0031487 ((2S, 3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-+)