NP-MRD: Showing NP-Card for 13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione (NP0154520)

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Record Information

Version

2.0

Created at

2022-09-02 11:27:00 UTC

Updated at

2022-09-02 11:27:00 UTC

NP-MRD ID

NP0154520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione

Description

13,14-Dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]Icosa-3,6,12,14,16-pentaene-2,9-dione belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione is found in Penicillium sacculum. Based on a literature review very few articles have been published on 13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]Icosa-3,6,12,14,16-pentaene-2,9-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213272D          

 27 31  0  0  0  0            999 V2000
    6.4208    2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    2.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    3.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    4.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    3.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    1.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    2.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    3.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    3.9288    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 11 27  1  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
    5.1046   -0.0150   -2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -0.0182   -1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   -0.0563   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -0.0960   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -0.1329   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.1306    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -0.0908    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -0.0898    3.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.0535    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -0.0133    1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -0.1672    1.9947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5754   -1.1348    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -0.3539    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7672    0.4693   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -0.1740   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -1.0426   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -2.2174   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -0.0127   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    0.9576    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    1.9099    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660    1.5288   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    0.3973   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -0.3582   -2.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607    0.5638    1.4186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2993    1.6005    1.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136    2.8345    1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.1374    2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -0.4736   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    1.0493   -2.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -0.5044   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.0986   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.0619    3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -0.0070    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -0.5480    2.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -1.9420    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -1.5782    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -1.2467   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    0.2855   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805    2.8277    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -0.8853   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    0.3005   -3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015   -1.1657   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489   -0.0138    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 24  1  0
 24 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 18  2  0
 18 16  1  0
 16 17  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  3  1  0
 15  5  1  0
 18 19  1  0
 27 11  1  0
 16 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
 11 34  1  1
 12 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 24 43  1  1
 20 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
  8 32  1  0
 10 33  1  0
M  END


  Mrv1652309022213272D          

 27 31  0  0  0  0            999 V2000
    6.4208    2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    2.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    3.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    4.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    3.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    1.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    2.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    3.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    3.9288    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C3CC4(OC2)C(C2=COC(C)=C2C4=O)C(=O)O3)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O8/c1-7-12-9(6-25-7)14-18(23)27-11-4-19(14,17(12)22)26-5-8-3-10(24-2)15(20)16(21)13(8)11/h3,6,11,14,20-21H,4-5H2,1-2H3

> <INCHI_KEY>
JVNJAHDDOGWQSZ-UHFFFAOYSA-N

> <FORMULA>
C19H16O8

> <MOLECULAR_WEIGHT>
372.329

> <EXACT_MASS>
372.084517475

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.34598740978391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0^{1,8}.0^{3,7}.0^{12,17}]icosa-3,6,12(17),13,15-pentaene-2,9-dione

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.208027765666667

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.762113741147438

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.02805974577903

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9502131067839423

> <JCHEM_POLAR_SURFACE_AREA>
115.43000000000002

> <JCHEM_REFRACTIVITY>
90.61070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0^{1,8}.0^{3,7}.0^{12,17}]icosa-3,6,12(17),13,15-pentaene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      11.986   4.186   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.740   3.280   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.333   3.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.087   3.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.680   3.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.519   5.158   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.764   6.063   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.603   7.595   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.171   5.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.417   6.343   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.172   6.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.100   5.140   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.987   4.280   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.931   2.896   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.508   2.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.847   3.147   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.167   1.640   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.391   3.699   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.484   5.236   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.950   5.800   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.928   4.611   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.100   3.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.664   1.879   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.011   5.624   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.565   7.142   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.608   8.349   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.147   7.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9                                                            
CONECT   11    6   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16   24                                             
CONECT   14   13   15                                                       
CONECT   15   14    5                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22                                                            
CONECT   24   19   13   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   11                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆O₈

Average Mass

372.3290 Da

Monoisotopic Mass

372.08452 Da

IUPAC Name

13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0^{1,8}.0^{3,7}.0^{12,17}]icosa-3,6,12(17),13,15-pentaene-2,9-dione

Traditional Name

13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0^{1,8}.0^{3,7}.0^{12,17}]icosa-3,6,12(17),13,15-pentaene-2,9-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C3CC4(OC2)C(C2=COC(C)=C2C4=O)C(=O)O3)C(O)=C1O

InChI Identifier

InChI=1S/C19H16O8/c1-7-12-9(6-25-7)14-18(23)27-11-4-19(14,17(12)22)26-5-8-3-10(24-2)15(20)16(21)13(8)11/h3,6,11,14,20-21H,4-5H2,1-2H3

InChI Key

JVNJAHDDOGWQSZ-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
Penicillium sacculum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Aryl alkyl ketone
Aryl ketone
Anisole
1-hydroxy-4-unsubstituted benzenoid
Delta_valerolactone
Delta valerolactone
Alkyl aryl ether
Oxane
Heteroaromatic compound
Furan
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
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	1.84	ALOGPS
logP	1.21	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.61 m³·mol⁻¹	ChemAxon
Polarizability	36.35 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

162844452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione (NP0154520)

MOL for NP0154520 (13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione)

3D MOL for NP0154520 (13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione)

3D SDF for NP0154520 (13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione)

3D-SDF for NP0154520 (13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione)

PDB for NP0154520 (13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione)

3D PDB for NP0154520 (13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione)

SMILES for NP0154520 (13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione)

INCHI for NP0154520 (13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione)

Structure for NP0154520 (13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione)

3D Structure for NP0154520 (13,14-dihydroxy-15-methoxy-4-methyl-5,10,19-trioxapentacyclo[9.8.1.0¹,⁸.0³,⁷.0¹²,¹⁷]icosa-3,6,12(17),13,15-pentaene-2,9-dione)