NP-MRD: Showing NP-Card for (2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone (NP0060894)

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Record Information

Version

2.0

Created at

2022-04-28 05:51:48 UTC

Updated at

2022-04-28 05:51:48 UTC

NP-MRD ID

NP0060894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone

Description

(1R,2R,5R,9R,13R,14R,15S,19R,22R,26R)-5,19-diphenyl-4,12,18,25-tetraoxaheptacyclo[13.6.5.0¹,¹⁷.0²,¹⁴.0³,⁸.0⁹,¹³.0²²,²⁶]Hexacosa-3(8),16-diene-7,11,21,24-tetrone belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. (2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone is found in Cryptocarya infectoria. Based on a literature review very few articles have been published on (1R,2R,5R,9R,13R,14R,15S,19R,22R,26R)-5,19-diphenyl-4,12,18,25-tetraoxaheptacyclo[13.6.5.0¹,¹⁷.0²,¹⁴.0³,⁸.0⁹,¹³.0²²,²⁶]Hexacosa-3(8),16-diene-7,11,21,24-tetrone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282207512D          

 42 50  0  0  1  0            999 V2000
    4.3353    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2975    1.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5657    1.5511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7106    1.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9064    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -0.2742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2288    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    1.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8723    0.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6972    0.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1187    0.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5783    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    2.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    3.1496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7332    3.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    5.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    4.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086   -0.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415   -0.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    3.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    1.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  1  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  1  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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 21 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 20 38  1  6  0  0  0
  3 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  2 42  1  6  0  0  0
M  END


  Mrv1652304282207512D          

 42 50  0  0  1  0            999 V2000
    4.3353    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2975    1.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5657    1.5511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7106    1.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9064    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -0.2742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2288    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    1.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8723    0.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6972    0.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1187    0.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5783    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    2.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    3.1496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7332    3.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    5.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    4.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086   -0.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415   -0.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    3.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    1.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  1  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  1  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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 21 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 20 38  1  6  0  0  0
  3 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  2 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0060894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1C[C@H]2[C@H](O1)[C@@H]1[C@H]3C=C4O[C@H](CC(=O)[C@]4([C@H]4CC(=O)O[C@H]34)[C@@H]1C1=C2C(=O)C[C@@H](O1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O8/c35-21-14-22(16-7-3-1-4-8-16)40-33-28(21)19-12-26(37)42-32(19)29-18-11-25-34(30(29)33,20-13-27(38)41-31(18)20)24(36)15-23(39-25)17-9-5-2-6-10-17/h1-11,18-20,22-23,29-32H,12-15H2/t18-,19-,20+,22-,23-,29-,30+,31-,32+,34+/m1/s1

> <INCHI_KEY>
SLSHVNWNIPBPDT-ARVMJYHSSA-N

> <FORMULA>
C34H28O8

> <MOLECULAR_WEIGHT>
564.59

> <EXACT_MASS>
564.178417862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
60.15970018454449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,9R,13R,14R,15S,19R,22R,26R)-5,19-diphenyl-4,12,18,25-tetraoxaheptacyclo[13.6.5.0^{1,17}.0^{2,14}.0^{3,8}.0^{9,13}.0^{22,26}]hexacosa-3(8),16-diene-7,11,21,24-tetrone

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.580558473000001

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.14762773271857

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.45481552490349

> <JCHEM_PKA_STRONGEST_BASIC>
-4.530808158319265

> <JCHEM_POLAR_SURFACE_AREA>
105.2

> <JCHEM_REFRACTIVITY>
148.8117000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,9R,13R,14R,15S,19R,22R,26R)-5,19-diphenyl-4,12,18,25-tetraoxaheptacyclo[13.6.5.0^{1,17}.0^{2,14}.0^{3,8}.0^{9,13}.0^{22,26}]hexacosa-3(8),16-diene-7,11,21,24-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.093   0.755   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.022   2.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.656   2.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.060   1.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.425   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.996  -0.488   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.235  -0.830   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.681  -0.512   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.294   1.024   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.456   2.047   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.970   3.508   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.616  -1.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.048  -3.103   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.984  -4.216   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.512  -3.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.944  -2.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.120  -1.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.475   1.888   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.228   0.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.768   0.526   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.555   1.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.546   2.840   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.262   3.212   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.332   4.683   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.295   5.879   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.835   5.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.589   4.517   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.128   4.497   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.542   7.222   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.002   7.242   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.249   8.585   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.036   9.909   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.576   9.890   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.329   8.546   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.057   1.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.199  -0.023   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.523  -0.810   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.784  -0.632   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.910   4.414   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.433   4.642   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.532   5.721   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.120   3.264   0.000  0.00  0.00           O+0
CONECT    1    2    6   19                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5   10   18                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    4   19   23                                                  
CONECT   19   18    1   20                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   21   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   20                                                       
CONECT   39    3   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₈O₈

Average Mass

564.5900 Da

Monoisotopic Mass

564.17842 Da

IUPAC Name

(1R,2R,5R,9R,13R,14R,15S,19R,22R,26R)-5,19-diphenyl-4,12,18,25-tetraoxaheptacyclo[13.6.5.0^{1,17}.0^{2,14}.0^{3,8}.0^{9,13}.0^{22,26}]hexacosa-3(8),16-diene-7,11,21,24-tetrone

Traditional Name

(1R,2R,5R,9R,13R,14R,15S,19R,22R,26R)-5,19-diphenyl-4,12,18,25-tetraoxaheptacyclo[13.6.5.0^{1,17}.0^{2,14}.0^{3,8}.0^{9,13}.0^{22,26}]hexacosa-3(8),16-diene-7,11,21,24-tetrone

CAS Registry Number

Not Available

SMILES

O=C1C[C@H]2[C@H](O1)[C@@H]1[C@H]3C=C4O[C@H](CC(=O)[C@]4([C@H]4CC(=O)O[C@H]34)[C@@H]1C1=C2C(=O)C[C@@H](O1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H28O8/c35-21-14-22(16-7-3-1-4-8-16)40-33-28(21)19-12-26(37)42-32(19)29-18-11-25-34(30(29)33,20-13-27(38)41-31(18)20)24(36)15-23(39-25)17-9-5-2-6-10-17/h1-11,18-20,22-23,29-32H,12-15H2/t18-,19-,20+,22-,23-,29-,30+,31-,32+,34+/m1/s1

InChI Key

SLSHVNWNIPBPDT-ARVMJYHSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cryptocarya infectoria	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanones

Alternative Parents

Substituents

Flavanone
Naphthopyran
Naphthofuran
Naphthalene
Dihydropyranone
Benzenoid
Pyran
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous ester
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
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	3.7	ALOGPS
logP	2.58	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	17.45	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	148.81 m³·mol⁻¹	ChemAxon
Polarizability	60.16 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162865767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone (NP0060894)

MOL for NP0060894 ((2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone)

3D MOL for NP0060894 ((2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone)

3D SDF for NP0060894 ((2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone)

3D-SDF for NP0060894 ((2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone)

PDB for NP0060894 ((2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone)

3D PDB for NP0060894 ((2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone)

SMILES for NP0060894 ((2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone)

INCHI for NP0060894 ((2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone)

Structure for NP0060894 ((2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone)

3D Structure for NP0060894 ((2R,4bR,7aS,7bR,8R,11R,13aR,13bR,14R,15S)-2,3,4b,7a,7b,8,13b,14,15,18-Decahydro-2,11-diphenyl-11H-8,13a[2',3']-furanofuro[3',2':3,4]naphtho[1,2-b:7,8-b']dipyran-4,6,13,17(5H,12H)-tetrone)