NP-MRD: Showing NP-Card for Praeruptorin C (NP0140425)

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Record Information

Version

2.0

Created at

2022-06-29 21:33:39 UTC

Updated at

2022-06-29 21:33:39 UTC

NP-MRD ID

NP0140425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Praeruptorin C

Description

Praeruptorin C 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. Praeruptorin C is found in Musineon divaricatum. Based on a literature review very few articles have been published on Praeruptorin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223332D          

 31 33  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    5.2142    2.4676   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    3.4629   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    3.0949   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    4.1484    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    1.7053    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    0.7604   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    1.2480    0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -0.0351    1.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1227   -0.5994    0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1206   -0.0689    0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.5800   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    0.6917   -1.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    1.0741    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    1.7566   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.8165   -2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    3.0071   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -2.0714    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -2.6234    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -3.9894    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -4.8305    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -4.3345   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -5.1949   -1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -4.6246   -2.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -3.2473   -2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.7593   -3.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -2.4671   -1.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -2.9665   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.8210    2.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -0.4308    2.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.3474    2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.2699    3.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    1.8670   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    2.9919   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.7491   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    4.5326   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    4.0528    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    5.1527    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    3.9842   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -0.6409    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -0.4445   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    1.7579    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.1915    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354    2.0330   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223    0.3885   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410    1.3978   -3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -0.0264   -2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    3.8354   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    3.3261   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    2.8283   -2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -4.4564    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -5.9054    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -6.2651   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -5.2289   -3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    0.6111    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -1.1987    2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -0.4753    3.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -0.1798    3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    1.3730    3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.0765    4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 27  2  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 23 22  2  0
 29  8  1  0
 22 21  1  0
 27 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  6
  9 40  1  6
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 19 50  1  0
 20 51  1  0
 23 53  1  0
 22 52  1  0
M  END


  Mrv1652306292223332D          

 31 33  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1

> <INCHI_KEY>
UFUVJROSOIXJGR-IULGZIFLSA-N

> <FORMULA>
C24H28O7

> <MOLECULAR_WEIGHT>
428.481

> <EXACT_MASS>
428.183503242

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73832624638289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(13R,14R)-12,12-dimethyl-14-[(3-methylbutanoyl)oxy]-4-oxo-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),5,8-tetraen-13-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.899583713333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900556696589543

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
114.30620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13R,14R)-12,12-dimethyl-14-[(3-methylbutanoyl)oxy]-4-oxo-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),5,8-tetraen-13-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.725   5.980   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.279   5.980   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21   11   22                                                       
CONECT   22   21    8   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
2-Methyl-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b)dipyran-9-ol ester OF 2-butenolc acid	MeSH
Praeruptorine C	MeSH

Chemical Formula

C₂₄H₂₈O₇

Average Mass

428.4810 Da

Monoisotopic Mass

428.18350 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1

InChI Identifier

InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1

InChI Key

UFUVJROSOIXJGR-IULGZIFLSA-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
Musineon divaricatum	LOTUS Database	35616633

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
Fatty acid ester
Pyranone
Dicarboxylic acid or derivatives
Pyran
Fatty acyl
Benzenoid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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

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

4478713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320692

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Praeruptorin C (NP0140425)

MOL for NP0140425 (Praeruptorin C)

3D MOL for NP0140425 (Praeruptorin C)

3D SDF for NP0140425 (Praeruptorin C)

3D-SDF for NP0140425 (Praeruptorin C)

PDB for NP0140425 (Praeruptorin C)

3D PDB for NP0140425 (Praeruptorin C)

SMILES for NP0140425 (Praeruptorin C)

INCHI for NP0140425 (Praeruptorin C)

Structure for NP0140425 (Praeruptorin C)

3D Structure for NP0140425 (Praeruptorin C)