NP-MRD: Showing NP-Card for methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate (NP0323348)

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Record Information

Version

2.0

Created at

2022-09-12 02:42:35 UTC

Updated at

2022-09-12 02:42:36 UTC

NP-MRD ID

NP0323348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate

Description

Methyl (1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁸,²³]Hexacos-24-ene-18-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on methyl (1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁸,²³]Hexacos-24-ene-18-carboxylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122204422D          

 39 44  0  0  1  0            999 V2000
    4.7323   -5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -4.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -4.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -5.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -3.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3879   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -2.6376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7323   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436   -2.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8081   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -2.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -3.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3549   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -2.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8135   -2.8268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3218   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526   -2.6376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2722   -2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526   -3.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361   -3.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248   -3.3946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7970   -4.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -3.4893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9775   -4.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579   -4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662   -3.6785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3383   -4.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -3.7732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8551   -4.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188   -4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -4.6249    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
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  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  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
M  END


  Mrv1652309122204422D          

 39 44  0  0  1  0            999 V2000
    4.7323   -5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -4.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -4.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -5.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -3.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3879   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -2.6376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7323   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436   -2.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8081   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -2.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -3.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3549   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -2.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8135   -2.8268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3218   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526   -2.6376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2722   -2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526   -3.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361   -3.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248   -3.3946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7970   -4.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -3.4893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9775   -4.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579   -4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662   -3.6785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3383   -4.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -3.7732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8551   -4.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188   -4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -4.6249    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
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  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  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H]5OC(C)(C)OC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O5/c1-21-12-17-34(27(35)37-9)19-18-31(6)22(26(34)33(21,8)36)10-11-24-29(4)15-14-25-30(5,20-38-28(2,3)39-25)23(29)13-16-32(24,31)7/h10,21,23-26,36H,11-20H2,1-9H3/t21-,23-,24-,25+,26-,29+,30+,31-,32-,33-,34+/m1/s1

> <INCHI_KEY>
ORUCDFVZDDPPPH-SSJLACIASA-N

> <FORMULA>
C34H54O5

> <MOLECULAR_WEIGHT>
542.801

> <EXACT_MASS>
542.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.41600725400144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]hexacos-24-ene-18-carboxylate

> <JCHEM_LOGP>
5.912099429666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.457067179902943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036278815510453

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
154.0539

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]hexacos-24-ene-18-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.834 -10.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.446  -8.986   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.975  -8.810   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.893 -10.046   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.587  -7.397   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.057  -7.573   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.140  -6.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.752  -4.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.834  -3.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.281  -4.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.842  -3.271   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.659  -4.058   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.199  -5.983   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.729  -5.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.341  -4.393   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.871  -4.217   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.789  -5.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.319  -5.277   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.401  -4.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.931  -3.864   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.460  -3.687   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.378  -4.923   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.908  -4.747   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.826  -5.983   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.884  -4.865   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.111  -6.831   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      23.214  -7.397   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      21.684  -7.573   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.766  -6.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.154  -7.750   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.237  -6.513   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.625  -7.927   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.095  -8.103   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.177  -6.867   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.565  -8.280   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.647  -7.043   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.663  -8.583   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.035  -8.456   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.505  -8.633   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   13   39                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10    5   14                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   22   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   18   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   17   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   14   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    5                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.0,.0,.0,.0,]hexacos-24-ene-18-carboxylic acid	Generator

Chemical Formula

C₃₄H₅₄O₅

Average Mass

542.8010 Da

Monoisotopic Mass

542.39712 Da

IUPAC Name

methyl (1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]hexacos-24-ene-18-carboxylate

Traditional Name

methyl (1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]hexacos-24-ene-18-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H]5OC(C)(C)OC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

InChI Identifier

InChI=1S/C34H54O5/c1-21-12-17-34(27(35)37-9)19-18-31(6)22(26(34)33(21,8)36)10-11-24-29(4)15-14-25-30(5,20-38-28(2,3)39-25)23(29)13-16-32(24,31)7/h10,21,23-26,36H,11-20H2,1-9H3/t21-,23-,24-,25+,26-,29+,30+,31-,32-,33-,34+/m1/s1

InChI Key

ORUCDFVZDDPPPH-SSJLACIASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Ketal
Meta-dioxane
Methyl ester
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.91	ChemAxon
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-3	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	2	ChemAxon
Refractivity	154.05 m³·mol⁻¹	ChemAxon
Polarizability	64.42 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

162971398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate (NP0323348)

MOL for NP0323348 (methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate)

3D MOL for NP0323348 (methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate)

3D SDF for NP0323348 (methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate)

3D-SDF for NP0323348 (methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate)

PDB for NP0323348 (methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate)

3D PDB for NP0323348 (methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate)

SMILES for NP0323348 (methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate)

INCHI for NP0323348 (methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate)

Structure for NP0323348 (methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate)

3D Structure for NP0323348 (methyl (4ar,4br,6ar,6bs,8as,11r,12r,12as,14ar,14br,16as)-12-hydroxy-2,2,4a,6a,6b,11,12,14b-octamethyl-4h,4bh,5h,6h,7h,8h,9h,10h,11h,12ah,14h,14ah,15h,16h,16ah-piceno[3,4-d][1,3]dioxine-8a-carboxylate)