NP-MRD: Showing NP-Card for myxotrichin D (NP0042656)

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Record Information

Version

2.0

Created at

2021-06-21 00:16:00 UTC

Updated at

2021-06-30 00:17:52 UTC

NP-MRD ID

NP0042656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

myxotrichin D

Provided By

JEOL Database JEOL Logo

Description

8-Hydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c]chromene-10-carboxylic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. myxotrichin D is found in Myxotrichum sp. myxotrichin D was first documented in 2013 (Yuan, C., et al.). Based on a literature review very few articles have been published on 8-hydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c]chromene-10-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102163D          

 30 32  0  0  0  0            999 V2000
   -4.2331    1.4600    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    0.8887    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    1.5683   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    0.9122    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    1.5029   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -0.4753    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.0555    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.4131    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -2.4462    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -2.9512    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -4.2201    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -5.0201    2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -6.2663    3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -4.5746    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -3.2945    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -2.9337    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -2.5883   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -3.0517    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -2.2372    1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.1675    0.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7666    1.4693    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    2.4863   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    0.8536   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    2.5838   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -4.5613    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -6.4414    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -5.2257    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -2.7898    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.4684    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.5744    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
  7  6  2  0  0  0  0
  9 15  2  0  0  0  0
  9 10  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  8  1  0  0  0  0
 10 19  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
  4  5  2  0  0  0  0
 12 11  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
 16 18  1  0  0  0  0
  6 20  1  0  0  0  0
 16 17  2  0  0  0  0
 14 27  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
  3 24  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 28  1  0  0  0  0
M  END

     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.2331    1.4600    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    0.8887    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    1.5683   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    0.9122    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    1.5029   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -0.4753    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.0555    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.4131    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -2.4462    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -2.9512    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -4.2201    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -5.0201    2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -6.2663    3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -4.5746    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -3.2945    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -2.9337    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -2.5883   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -3.0517    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -2.2372    1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.1675    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    1.4693    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    2.4863   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    0.8536   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    2.5838   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -4.5613    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -6.4414    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -5.2257    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -2.7898    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.4684    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.5744    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0
  7  6  2  0
  9 15  2  0
  9 10  1  0
 14 12  2  0
 14 15  1  0
  9  7  1  0
  7  8  1  0
  6  4  1  0
  4  3  1  0
  3  2  2  0
  2  8  1  0
 10 19  1  0
  2  1  1  0
 19 20  1  0
  4  5  2  0
 12 11  1  0
 15 16  1  0
 12 13  1  0
 16 18  1  0
  6 20  1  0
 16 17  2  0
 14 27  1  0
 11 25  1  0
 13 26  1  0
 20 29  1  0
 20 30  1  0
  3 24  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 18 28  1  0
M  END


  Mrv1652306212102163D          

 30 32  0  0  0  0            999 V2000
   -4.2331    1.4600    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    0.8887    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    1.5683   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    0.9122    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    1.5029   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -0.4753    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.0555    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.4131    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -2.4462    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -2.9512    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -4.2201    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -5.0201    2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -6.2663    3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -4.5746    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -3.2945    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -2.9337    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -2.5883   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -3.0517    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -2.2372    1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.1675    0.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7666    1.4693    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    2.4863   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    0.8536   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    2.5838   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -4.5613    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -6.4414    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -5.2257    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -2.7898    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.4684    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.5744    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
  7  6  2  0  0  0  0
  9 15  2  0  0  0  0
  9 10  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  8  1  0  0  0  0
 10 19  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
  4  5  2  0  0  0  0
 12 11  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
 16 18  1  0  0  0  0
  6 20  1  0  0  0  0
 16 17  2  0  0  0  0
 14 27  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
  3 24  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C2C(OC([H])([H])C3=C2OC(=C([H])C3=O)C([H])([H])[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O6/c1-6-2-10(16)9-5-19-11-4-7(15)3-8(14(17)18)12(11)13(9)20-6/h2-4,15H,5H2,1H3,(H,17,18)

> <INCHI_KEY>
ZDZPERPGSFSQEA-UHFFFAOYSA-N

> <FORMULA>
C14H10O6

> <MOLECULAR_WEIGHT>
274.228

> <EXACT_MASS>
274.047738042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.971655782732288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c]chromene-10-carboxylic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
0.9208595286666663

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.79071455406138

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.891773454639178

> <JCHEM_PKA_STRONGEST_BASIC>
-4.77478805073345

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
71.00850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2-methyl-4-oxo-5H-pyrano[3,2-c]chromene-10-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.2331    1.4600    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    0.8887    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    1.5683   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    0.9122    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    1.5029   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -0.4753    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.0555    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.4131    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -2.4462    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -2.9512    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -4.2201    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -5.0201    2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -6.2663    3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -4.5746    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -3.2945    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -2.9337    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -2.5883   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -3.0517    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -2.2372    1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.1675    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    1.4693    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    2.4863   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    0.8536   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    2.5838   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -4.5613    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -6.4414    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -5.2257    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -2.7898    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.4684    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.5744    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0
  7  6  2  0
  9 15  2  0
  9 10  1  0
 14 12  2  0
 14 15  1  0
  9  7  1  0
  7  8  1  0
  6  4  1  0
  4  3  1  0
  3  2  2  0
  2  8  1  0
 10 19  1  0
  2  1  1  0
 19 20  1  0
  4  5  2  0
 12 11  1  0
 15 16  1  0
 12 13  1  0
 16 18  1  0
  6 20  1  0
 16 17  2  0
 14 27  1  0
 11 25  1  0
 13 26  1  0
 20 29  1  0
 20 30  1  0
  3 24  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 18 28  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.233   1.460   0.068  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.864   0.889   0.248  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.742   1.568  -0.029  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.437   0.912   0.175  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.609   1.503  -0.066  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.460  -0.475   0.669  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.646  -1.056   0.885  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.854  -0.413   0.721  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.656  -2.446   1.363  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.445  -2.951   1.877  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.369  -4.220   2.459  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.501  -5.020   2.502  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.473  -6.266   3.052  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.700  -4.575   1.968  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.779  -3.295   1.394  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.060  -2.934   0.760  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.230  -2.588  -0.392  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.076  -3.052   1.634  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.728  -2.237   1.889  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.828  -1.167   0.931  0.00  0.00           C+0
HETATM   21  H   UNK     0      -4.767   1.469   1.024  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.204   2.486  -0.312  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.806   0.854  -0.641  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.732   2.584  -0.402  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.579  -4.561   2.865  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.581  -6.441   3.396  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.571  -5.226   1.988  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.866  -2.790   1.117  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.565  -0.468   1.342  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.242  -1.574   0.001  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    8    1                                                  
CONECT    3    4    2   24                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   20                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7    2                                                       
CONECT    9   15   10    7                                                  
CONECT   10   11    9   19                                                  
CONECT   11   10   12   25                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   26                                                       
CONECT   14   12   15   27                                                  
CONECT   15    9   14   16                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   28                                                       
CONECT   19   10   20                                                       
CONECT   20   19    6   29   30                                             
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25   11                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   18                                                            
CONECT   29   20                                                            
CONECT   30   20                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

RDKit          3D

30 32  0  0  0  0  0  0  0  0999 V2000
   -4.2331    1.4600    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    0.8887    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    1.5683   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    0.9122    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    1.5029   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -0.4753    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.0555    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.4131    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -2.4462    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -2.9512    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -4.2201    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -5.0201    2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -6.2663    3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -4.5746    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -3.2945    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -2.9337    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -2.5883   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -3.0517    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -2.2372    1.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.1675    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    1.4693    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    2.4863   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    0.8536   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    2.5838   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -4.5613    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -6.4414    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -5.2257    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -2.7898    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.4684    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.5744    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0
  7  6  2  0
  9 15  2  0
  9 10  1  0
 14 12  2  0
 14 15  1  0
  9  7  1  0
  7  8  1  0
  6  4  1  0
  4  3  1  0
  3  2  2  0
  2  8  1  0
 10 19  1  0
  2  1  1  0
 19 20  1  0
  4  5  2  0
 12 11  1  0
 15 16  1  0
 12 13  1  0
 16 18  1  0
  6 20  1  0
 16 17  2  0
 14 27  1  0
 11 25  1  0
 13 26  1  0
 20 29  1  0
 20 30  1  0
  3 24  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 18 28  1  0
M  END

View in JSmol

Synonyms

Value	Source
8-Hydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c]chromene-10-carboxylate	Generator

Chemical Formula

C₁₄H₁₀O₆

Average Mass

274.2280 Da

Monoisotopic Mass

274.04774 Da

IUPAC Name

8-hydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c]chromene-10-carboxylic acid

Traditional Name

8-hydroxy-2-methyl-4-oxo-5H-pyrano[3,2-c]chromene-10-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C2C(OC([H])([H])C3=C2OC(=C([H])C3=O)C([H])([H])[H])=C([H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C14H10O6/c1-6-2-10(16)9-5-19-11-4-7(15)3-8(14(17)18)12(11)13(9)20-6/h2-4,15H,5H2,1H3,(H,17,18)

InChI Key

ZDZPERPGSFSQEA-UHFFFAOYSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Myxotrichum sp.	JEOL database	Yuan, C., et al, Phytochem. Lett. 6, 662 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Benzopyran
Hydroxybenzoic acid
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	1.77	ALOGPS
logP	0.92	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.01 m³·mol⁻¹	ChemAxon
Polarizability	25.97 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	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

78435638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585373

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yuan, C., et al. (2013). Yuan, C., et al, Phytochem. Lett. 6, 662 (2013). Phytochem..

Showing NP-Card for myxotrichin D (NP0042656)

MOL for NP0042656 (myxotrichin D)

3D MOL for NP0042656 (myxotrichin D)

3D SDF for NP0042656 (myxotrichin D)

3D-SDF for NP0042656 (myxotrichin D)

PDB for NP0042656 (myxotrichin D)

3D PDB for NP0042656 (myxotrichin D)

SMILES for NP0042656 (myxotrichin D)

INCHI for NP0042656 (myxotrichin D)

Structure for NP0042656 (myxotrichin D)

3D Structure for NP0042656 (myxotrichin D)