NP-MRD: Showing NP-Card for [(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid (NP0239801)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-06 23:28:07 UTC

Updated at

2022-09-06 23:28:07 UTC

NP-MRD ID

NP0239801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid

Description

2-[(6R)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-1H,6H-pyrano[4,3-c]isochromen-6-yl]acetic acid belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. [(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid is found in Sanghuangporus baumii. Based on a literature review very few articles have been published on 2-[(6R)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-1H,6H-pyrano[4,3-c]isochromen-6-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201282D          

 31 34  0  0  1  0            999 V2000
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
  5 31  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -6.1166    3.0850   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835    2.4230   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946    1.6757    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    2.4440   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    1.4855   -1.3181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9700    1.6937   -1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.8247   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    1.1273   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.2140   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    0.5963   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -0.2992    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -0.0332    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869    1.1673    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526    1.3639    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.3704    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0252    0.5100    1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -0.8292    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752   -1.8426    1.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -1.0463    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -0.9739    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.3361    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -2.5006    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -0.4711   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -0.8807   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -2.1552   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -2.5033   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337   -3.7856   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575   -1.5513   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954   -1.8584   -1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499   -0.2695   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    0.0752   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012    2.0844    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347    3.4716   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    2.2777    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    1.7810   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    2.1221   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    1.5695   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406   -1.3123    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    1.9800   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    2.3204    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614    1.3970    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624   -2.7234    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -2.0245    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -2.8951    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -4.4505    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966   -2.7971   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653    0.4791   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 23  2  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9  8  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31  5  1  0
  8  7  1  0
 31 24  1  0
 19 12  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  6
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
  8 36  1  0
 25 44  1  0
 27 45  1  0
 29 46  1  0
 30 47  1  0
M  END


  Mrv1652309072201282D          

 31 34  0  0  1  0            999 V2000
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C[C@H]1OC2=C(C(=O)OC(C=CC3=CC=C(O)C(O)=C3)=C2)C2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O9/c23-14-4-2-10(5-15(14)24)1-3-11-6-19-21(22(29)30-11)13-8-17(26)16(25)7-12(13)18(31-19)9-20(27)28/h1-8,18,23-26H,9H2,(H,27,28)/t18-/m1/s1

> <INCHI_KEY>
ZWCIXZKNLVQESJ-GOSISDBHSA-N

> <FORMULA>
C22H16O9

> <MOLECULAR_WEIGHT>
424.361

> <EXACT_MASS>
424.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.14390007435681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(6R)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-1H,6H-pyrano[4,3-c]isochromen-6-yl]acetic acid

> <JCHEM_LOGP>
2.619306799666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.532764289967316

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5139245089739197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.906951305091566

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
110.12519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(6R)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.964   2.104   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.654   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.424  -0.564   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12                                                       
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    7   24                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24    5                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
2-[(6R)-3-[2-(3,4-Dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-1H,6H-pyrano[4,3-c]isochromen-6-yl]acetate	Generator

Chemical Formula

C₂₂H₁₆O₉

Average Mass

424.3610 Da

Monoisotopic Mass

424.07943 Da

IUPAC Name

2-[(6R)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-1H,6H-pyrano[4,3-c]isochromen-6-yl]acetic acid

Traditional Name

[(6R)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C[C@H]1OC2=C(C(=O)OC(C=CC3=CC=C(O)C(O)=C3)=C2)C2=CC(O)=C(O)C=C12

InChI Identifier

InChI=1S/C22H16O9/c23-14-4-2-10(5-15(14)24)1-3-11-6-19-21(22(29)30-11)13-8-17(26)16(25)7-12(13)18(31-19)9-20(27)28/h1-8,18,23-26H,9H2,(H,27,28)/t18-/m1/s1

InChI Key

ZWCIXZKNLVQESJ-GOSISDBHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sanghuangporus baumii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous ester
Lactone
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.62	ChemAxon
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.13 m³·mol⁻¹	ChemAxon
Polarizability	42.14 Å³	ChemAxon
Number of Rings	4	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162970755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid (NP0239801)

MOL for NP0239801 ([(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid)

3D MOL for NP0239801 ([(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid)

3D SDF for NP0239801 ([(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid)

3D-SDF for NP0239801 ([(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid)

PDB for NP0239801 ([(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid)

3D PDB for NP0239801 ([(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid)

SMILES for NP0239801 ([(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid)

INCHI for NP0239801 ([(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid)

Structure for NP0239801 ([(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid)

3D Structure for NP0239801 ([(6r)-3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6h-pyrano[4,3-c]isochromen-6-yl]acetic acid)