NP-MRD: Showing NP-Card for 15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione (NP0254264)

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Record Information

Version

2.0

Created at

2022-09-07 18:22:37 UTC

Updated at

2022-09-07 18:22:37 UTC

NP-MRD ID

NP0254264

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione

Description

15-Hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]Nonadeca-4,13,15-triene-17,19-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]Nonadeca-4,13,15-triene-17,19-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220222D          

 27 29  0  0  0  0            999 V2000
    5.6206   -1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713   -3.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368   -3.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -0.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    0.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    0.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  4  0  0  0
 23 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.3306   -0.8768   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.5705   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -0.5541   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -0.2488   -0.7133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1388   -1.5330   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -1.5028   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -2.6598    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -2.3937    0.7675 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3125   -2.9108   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9928    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -0.0482    0.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6108   -0.2275   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.3736    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    2.3939   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    3.6407   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    2.4643   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    2.9883   -2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    2.1401   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    2.4091   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    2.9364   -2.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    1.9655   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    0.8765    0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8515    0.6385    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -0.2983    0.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2680    0.2420    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    1.5382    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    1.3764    1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -1.0999   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916   -1.7965   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0485   -0.0701   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -0.7589   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    0.0546   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -2.4054   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.6344    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.5815    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -1.5088   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -3.5358   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -2.9194    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -3.0497    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -2.2255   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -3.7867   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.3924   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0292    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -0.6206    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.2083   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    0.6050    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -1.1349    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -0.2528   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    1.5165    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    3.5161    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    4.0228   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    4.4261    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    3.9741   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    1.6098    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    0.2451    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -1.2851    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    0.5261    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    1.1303    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809   -0.4971    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  6
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 26  1  0
 26 27  2  0
 18 16  2  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 13  2  0
 13 11  1  0
 11 12  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 24  1  0
 26 22  1  0
  4 22  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 24 56  1  1
 23 54  1  0
 23 55  1  0
 17 53  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 13 49  1  0
 11 45  1  6
 12 46  1  0
 12 47  1  0
 12 48  1  0
 10 43  1  0
 10 44  1  0
  8 39  1  1
  9 40  1  0
  9 41  1  0
  9 42  1  0
  7 37  1  0
  7 38  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  4 32  1  6
  3 31  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652309072220222D          

 27 29  0  0  0  0            999 V2000
    5.6206   -1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713   -3.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368   -3.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -0.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    0.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    0.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  4  0  0  0
 23 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0254264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC23OC(=O)C(C2=O)=C(O)C(C)=CC(C)CC(C)CCCC3C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-13-7-6-8-18-11-15(3)17(5)12-23(18)21(25)19(22(26)27-23)20(24)16(4)10-14(2)9-13/h10-11,13-14,17-18,24H,6-9,12H2,1-5H3

> <INCHI_KEY>
GNFFKZIDPGAGMZ-UHFFFAOYSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.07096296674812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0^{1,6}]nonadeca-4,13,15-triene-17,19-dione

> <JCHEM_LOGP>
5.466173524666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.846607519466885

> <JCHEM_PKA_STRONGEST_BASIC>
-7.239715978802712

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
108.46499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0^{1,6}]nonadeca-4,13,15-triene-17,19-dione

> <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      10.492  -2.351   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.269  -1.021   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.752  -1.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.086  -2.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.599  -3.270   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.225  -4.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.548  -5.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.640  -6.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.149  -6.345   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.728  -5.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.191  -5.521   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.100  -3.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.054  -2.225   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.485  -2.482   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.300  -1.498   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.522  -4.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.340  -5.017   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.108  -4.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.111  -2.580   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.451  -1.036   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.498   0.050   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.288   1.576   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.841  -0.735   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.148   0.050   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.318   1.581   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.607  -2.270   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.725  -3.329   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20   26                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23    2   25                                                  
CONECT   25   24                                                            
CONECT   26   23   19   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₄

Average Mass

372.5050 Da

Monoisotopic Mass

372.23006 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CC23OC(=O)C(C2=O)=C(O)C(C)=CC(C)CC(C)CCCC3C=C1C

InChI Identifier

InChI=1S/C23H32O4/c1-13-7-6-8-18-11-15(3)17(5)12-23(18)21(25)19(22(26)27-23)20(24)16(4)10-14(2)9-13/h10-11,13-14,17-18,24H,6-9,12H2,1-5H3

InChI Key

GNFFKZIDPGAGMZ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Gamma butyrolactone
3-furanone
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

76214962

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione (NP0254264)

MOL for NP0254264 (15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione)

3D MOL for NP0254264 (15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione)

3D SDF for NP0254264 (15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione)

3D-SDF for NP0254264 (15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione)

PDB for NP0254264 (15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione)

3D PDB for NP0254264 (15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione)

SMILES for NP0254264 (15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione)

INCHI for NP0254264 (15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione)

Structure for NP0254264 (15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione)

3D Structure for NP0254264 (15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.0¹,⁶]nonadeca-4,13,15-triene-17,19-dione)