NP-MRD: Showing NP-Card for (9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate (NP0266568)

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Record Information

Version

2.0

Created at

2022-09-08 10:57:08 UTC

Updated at

2022-09-08 10:57:08 UTC

NP-MRD ID

NP0266568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate

Description

CHEBI:192, Also known as isoepoxypteryxin, belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Based on a literature review very few articles have been published on CHEBI:192.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082212572D          

 29 32  0  0  1  0            999 V2000
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 O   0  0  0  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  2  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    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    0.4125    0.0000 C   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
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   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
    3.6020   -0.3020    0.0000 O   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
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272    2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    4.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  2  0  0  0  0
 10 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -1.5284    4.0172    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    3.0224    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    3.3215   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    1.7822    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    0.8163   -0.9134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7976   -0.4617   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.5288   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -2.7640   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -2.9210    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -1.8381    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -1.9574    2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.8336    3.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    0.3646    2.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    1.3553    3.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    0.4385    1.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -0.6031    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -1.2786   -2.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -0.4326   -2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -1.3532   -3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.4010   -4.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    0.5080   -1.6163 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0146   -0.0206   -0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    0.6854   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    1.8037   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    0.1830    0.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1449    1.2413    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -0.8840   -0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -1.1282    1.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0674   -1.4053    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    4.9091    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    4.2938    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    3.6137    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.1652   -1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -3.5897   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861   -3.8443    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -2.9044    2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.9328    4.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -2.2374   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.8514   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.7702   -4.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    1.2341   -3.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    0.8448   -3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.1986   -4.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    1.5111   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    0.7900    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    1.9722    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    1.7857    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -1.8663    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.5567    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -0.5759    3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.3220    2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  1  0
 25 23  1  6
 23 24  2  0
 23 22  1  0
 22 21  1  0
 21  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  6  1  0
  6 16  2  0
 16 15  1  0
 15 13  1  0
 13 14  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 25 28  1  0
 18 21  1  0
  7  6  1  0
 10 16  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 28 48  1  6
 26 45  1  0
 26 46  1  0
 26 47  1  0
 21 44  1  6
  5 33  1  6
  1 30  1  0
  1 31  1  0
  1 32  1  0
 12 37  1  0
 11 36  1  0
  9 35  1  0
  8 34  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
M  END


  Mrv1652309082212572D          

 29 32  0  0  1  0            999 V2000
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 O   0  0  0  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  2  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    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    0.4125    0.0000 C   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
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   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
    3.6020   -0.3020    0.0000 O   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
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272    2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    4.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  2  0  0  0  0
 10 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC1(C)C(=O)O[C@@H]1[C@H](OC(C)=O)C2=C3OC(=O)C=CC3=CC=C2OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1

> <INCHI_KEY>
JATBXVRRSYYPIL-SKGLXBPESA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.399

> <EXACT_MASS>
402.131467668

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85939397915795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(13R,14R)-14-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,5,7,9-tetraen-13-yl 2,3-dimethyloxirane-2-carboxylate

> <JCHEM_LOGP>
2.4112989933333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.201221563873727

> <JCHEM_POLAR_SURFACE_AREA>
100.66000000000003

> <JCHEM_REFRACTIVITY>
99.2132

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(13R,14R)-14-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,5,7,9-tetraen-13-yl 2,3-dimethyloxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.724   4.771   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.804   2.104   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.251   4.244   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.624   5.761   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.071   6.288   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.061   7.467   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   21                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    6   10                                                  
CONECT   17    7   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18    5   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   25   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
Isoepoxypteryxin	MeSH

Chemical Formula

C₂₁H₂₂O₈

Average Mass

402.3990 Da

Monoisotopic Mass

402.13147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC1(C)C(=O)O[C@@H]1[C@H](OC(C)=O)C2=C3OC(=O)C=CC3=CC=C2OC1(C)C

InChI Identifier

InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1

InChI Key

JATBXVRRSYYPIL-SKGLXBPESA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Angular pyranocoumarins

Alternative Parents

Substituents

Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Dicarboxylic acid or derivatives
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

coumarins (CHEBI:192 )
coumarins (C09262 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002470

Chemspider ID

390652

KEGG Compound ID

C09262

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate (NP0266568)

MOL for NP0266568 ((9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate)

3D MOL for NP0266568 ((9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate)

3D SDF for NP0266568 ((9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate)

3D-SDF for NP0266568 ((9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate)

PDB for NP0266568 ((9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate)

3D PDB for NP0266568 ((9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate)

SMILES for NP0266568 ((9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate)

INCHI for NP0266568 ((9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate)

Structure for NP0266568 ((9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate)

3D Structure for NP0266568 ((9r,10r)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 2,3-dimethyloxirane-2-carboxylate)