NP-MRD: Showing NP-Card for methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate (NP0330187)

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Record Information

Version

2.0

Created at

2022-09-12 15:17:40 UTC

Updated at

2022-09-12 15:17:40 UTC

NP-MRD ID

NP0330187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate

Description

Methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]Pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylate belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]Pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171504052D          

 42 48  0  0  0  0            999 V2000
    8.0369    4.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376    4.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    4.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7953    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5101    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    0.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147    1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538    2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    4.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    3.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    3.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    3.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0479    2.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9848    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1552    4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1193    3.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998    2.9261    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  2  0  0  0  0
  3  5  1  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  2  0  0  0  0
 18 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 42  1  0  0  0  0
M  END


  Mrv1533004171504052D          

 42 48  0  0  0  0            999 V2000
    8.0369    4.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376    4.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    4.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7953    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5101    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    0.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147    1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538    2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    4.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    3.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    3.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    3.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0479    2.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9848    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1552    4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1193    3.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998    2.9261    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  2  0  0  0  0
  3  5  1  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  2  0  0  0  0
 18 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(CC(=O)C2=C(O)C=C3CC45C=CC(C(=O)C4=C(O)C4=C(O)C=C(C)C=C4C5=O)C3=C2O1)C1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O11/c1-12-7-15-22(16(32)8-12)26(37)24-25(36)14-5-6-30(24,28(15)38)10-13-9-17(33)23-18(34)11-31(29(39)40-2,42-27(23)21(13)14)19-3-4-20(35)41-19/h5-9,14,19,32-33,37H,3-4,10-11H2,1-2H3

> <INCHI_KEY>
MPTAKQJKPBVWCN-UHFFFAOYSA-N

> <FORMULA>
C31H24O11

> <MOLECULAR_WEIGHT>
572.522

> <EXACT_MASS>
572.131861593

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.530538010337615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.113035220333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.36047893619813

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.07919227247736

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0043872732172785

> <JCHEM_POLAR_SURFACE_AREA>
173.73

> <JCHEM_REFRACTIVITY>
145.7925

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      15.002   9.012   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.377   7.518   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.858   7.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.964   8.167   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.232   5.602   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.095   4.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.422   2.942   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.285   1.666   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.886   2.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.212   1.447   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.075   0.172   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.676   1.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.813   2.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.227   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.963   3.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.443   3.368   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.860   4.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.965   5.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.313   6.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.938   7.504   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.014   4.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.545   5.558   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.559   7.098   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.091   4.959   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.774   5.757   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.806   7.296   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.424   5.015   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.392   3.475   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.043   2.733   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.710   2.677   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.059   3.420   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.462   2.660   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.352   1.124   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.487   3.998   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.023   4.108   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.696   5.493   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.638   6.230   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.956   7.737   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.488   7.900   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.116   6.494   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.623   6.176   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.973   5.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   36   37                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   35                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21   32                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31   15   33                                                  
CONECT   33   32                                                            
CONECT   34   18   13   35                                                  
CONECT   35   34    9   36                                                  
CONECT   36   35    5                                                       
CONECT   37    5   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Value	Source
Methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0,.0,.0,.0,]pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylic acid	Generator
Methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylic acid	Generator

Chemical Formula

C₃₁H₂₄O₁₁

Average Mass

572.5220 Da

Monoisotopic Mass

572.13186 Da

IUPAC Name

methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate

Traditional Name

methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(CC(=O)C2=C(O)C=C3CC45C=CC(C(=O)C4=C(O)C4=C(O)C=C(C)C=C4C5=O)C3=C2O1)C1CCC(=O)O1

InChI Identifier

InChI=1S/C31H24O11/c1-12-7-15-22(16(32)8-12)26(37)24-25(36)14-5-6-30(24,28(15)38)10-13-9-17(33)23-18(34)11-31(29(39)40-2,42-27(23)21(13)14)19-3-4-20(35)41-19/h5-9,14,19,32-33,37H,3-4,10-11H2,1-2H3

InChI Key

MPTAKQJKPBVWCN-UHFFFAOYSA-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 chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

1-naphthol
Chromone
Naphthalene
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Cyclohexenone
Benzenoid
Gamma butyrolactone
Dicarboxylic acid or derivatives
Methyl ester
Tetrahydrofuran
Vinylogous acid
Lactone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Oxacycle
Enol
Ether
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
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	2.73	ALOGPS
logP	3.11	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	5.08	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	145.79 m³·mol⁻¹	ChemAxon
Polarizability	56.53 Å³	ChemAxon
Number of Rings	7	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

85097751

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate (NP0330187)

MOL for NP0330187 (methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate)

3D MOL for NP0330187 (methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate)

3D SDF for NP0330187 (methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate)

3D-SDF for NP0330187 (methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate)

PDB for NP0330187 (methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate)

3D PDB for NP0330187 (methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate)

SMILES for NP0330187 (methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate)

INCHI for NP0330187 (methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate)

Structure for NP0330187 (methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate)

3D Structure for NP0330187 (methyl 5,16,18-trihydroxy-20-methyl-7,14,23-trioxo-9-(5-oxooxolan-2-yl)-10-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²²]pentacosa-3,5,11,15,17,19,21,24-octaene-9-carboxylate)