NP-MRD: Showing NP-Card for 22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one (NP0245750)

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Record Information

Version

2.0

Created at

2022-09-07 06:57:00 UTC

Updated at

2022-09-07 06:57:00 UTC

NP-MRD ID

NP0245750

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one

Description

22-Hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),3(12),4(9),7,10,15,17,21-octaen-13-one belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. 22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one is found in Mesua ferrea. Based on a literature review very few articles have been published on 22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),3(12),4(9),7,10,15,17,21-octaen-13-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208572D          

 28 32  0  0  0  0            999 V2000
   -5.7044   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -3.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -0.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.3970    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  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
  9 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  6 21  2  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 14 28  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    5.6551    0.0481   -2.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    0.5545   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    1.9878   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027   -0.2408   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   -0.8023    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -0.6769    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.2418    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -1.1072    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -1.6976    2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -2.3697    3.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -1.5329    2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -2.0894    2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001   -1.8771    2.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -1.1278    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.5556    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -0.7849    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -0.2336    0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -0.3693    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.1959   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    0.9369   -1.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.0614   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    0.6427   -1.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    0.1874   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    0.4391   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -0.1640   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447    1.9354   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144   -0.1636    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -0.8786    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899    0.2506   -3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055    0.5917   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513   -1.0355   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    2.5624   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    2.3730   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    1.9662   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   -0.3566   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504   -1.3937    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -1.8190    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -2.6627    3.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -2.2957    3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    1.0866   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    0.3461   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -0.0971   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -1.2328   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    2.5114    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    2.2754   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358    2.0358   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7072   -0.0372    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9514   -1.3214    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 26  1  0
 24 23  1  0
 23 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21  6  2  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  2 22  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 28  1  0
 28 27  2  0
 27 24  1  0
 14 15  1  0
 11 16  1  0
  8 18  1  0
 22 21  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 20 40  1  0
  5 36  1  0
  4 35  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  7 37  1  0
 12 38  1  0
 13 39  1  0
 28 48  1  0
 27 47  1  0
M  END


  Mrv1652309072208572D          

 28 32  0  0  0  0            999 V2000
   -5.7044   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -3.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -0.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.3970    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  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
  9 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  6 21  2  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245750

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C3OC4=C(O)C5=C(C=CC(C)(C)O5)C=C4C(=O)C3=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O5/c1-22(2)10-8-13-11-15-16(24)14-6-5-12-7-9-23(3,4)28-19(12)21(14)26-20(15)17(25)18(13)27-22/h5-11,25H,1-4H3

> <INCHI_KEY>
DQRASXJVUGKWKG-UHFFFAOYSA-N

> <FORMULA>
C23H20O5

> <MOLECULAR_WEIGHT>
376.408

> <EXACT_MASS>
376.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86311179913953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one

> <JCHEM_LOGP>
4.457321702666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.361865825437036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7836317147264578

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
107.584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one

> <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  C   UNK     0     -10.648  -0.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.112  -0.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.275   1.059   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.482  -1.967   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.372  -3.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.892  -2.608   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.783  -3.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.303  -3.248   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.193  -4.316   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.563  -5.811   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.714  -3.889   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.604  -4.957   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.875  -4.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.245  -3.035   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.136  -1.967   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.344  -2.394   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.454  -1.326   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.933  -1.754   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.043  -0.686   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.673   0.809   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.522  -1.113   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.632  -0.045   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.506  -0.472   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.985  -0.045   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.308   1.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.229   0.862   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.095  -1.113   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.725  -2.608   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   22                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    8   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    6   22                                                  
CONECT   22   21    2                                                       
CONECT   23   15   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   14                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₀O₅

Average Mass

376.4080 Da

Monoisotopic Mass

376.13107 Da

IUPAC Name

22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one

Traditional Name

22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C3OC4=C(O)C5=C(C=CC(C)(C)O5)C=C4C(=O)C3=CC=C2C=C1

InChI Identifier

InChI=1S/C23H20O5/c1-22(2)10-8-13-11-15-16(24)14-6-5-12-7-9-23(3,4)28-19(12)21(14)26-20(15)17(25)18(13)27-22/h5-11,25H,1-4H3

InChI Key

DQRASXJVUGKWKG-UHFFFAOYSA-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
Mesua ferrea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.46	ChemAxon
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	107.58 m³·mol⁻¹	ChemAxon
Polarizability	40.86 Å³	ChemAxon
Number of Rings	5	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

162909351

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one (NP0245750)

MOL for NP0245750 (22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one)

3D MOL for NP0245750 (22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one)

3D SDF for NP0245750 (22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one)

3D-SDF for NP0245750 (22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one)

PDB for NP0245750 (22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one)

3D PDB for NP0245750 (22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one)

SMILES for NP0245750 (22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one)

INCHI for NP0245750 (22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one)

Structure for NP0245750 (22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one)

3D Structure for NP0245750 (22-hydroxy-6,6,19,19-tetramethyl-2,5,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,7,9,11,14,16(21),17-octaen-13-one)