NP-MRD: Showing NP-Card for methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate (NP0199640)

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Record Information

Version

2.0

Created at

2022-09-04 18:19:27 UTC

Updated at

2022-09-04 18:19:27 UTC

NP-MRD ID

NP0199640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate

Description

Methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]Heptadec-4-en-8-yl]-2-hydroxyacetate belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate is found in Hortia oreadica. Based on a literature review very few articles have been published on methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]Heptadec-4-en-8-yl]-2-hydroxyacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220192D          

 36 41  0  0  0  0            999 V2000
    3.4317   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -1.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -0.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    1.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -0.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    3.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    0.7068    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 34  1  0  0  0  0
 16 34  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 14 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 68 73  0  0  0  0  0  0  0  0999 V2000
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   -2.7886    3.2085   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3367   -1.1875   -2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    0.6438   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.4017    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -1.9720   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -1.5768    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.4775    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003   -1.5862    2.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -1.8220    1.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1472   -3.1764    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -0.9362    0.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3898   -1.4194   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2308   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -0.6445    0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8986   -1.2026    0.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9949   -2.4695   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9371    4.4257   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    4.3517   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3585    1.8782    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -0.1169   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9720   -0.5398   -3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -2.0864   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    0.1001   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042220192D          

 36 41  0  0  0  0            999 V2000
    3.4317   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -1.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5825    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6444    1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4614    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    1.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 34  1  0  0  0  0
 16 34  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 14 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(O)C1C2(C)C(OC3(C)C22CCC4(C)C(OC(=O)C(O)C324)C2=COC=C2)=CC(=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O9/c1-22(2)14(28)11-15-24(4,17(22)16(29)20(31)33-6)26-9-8-23(3)19(13-7-10-34-12-13)35-21(32)18(30)27(23,26)25(26,5)36-15/h7,10-12,16-19,29-30H,8-9H2,1-6H3

> <INCHI_KEY>
UOCZFFUCZSEQRL-UHFFFAOYSA-N

> <FORMULA>
C27H32O9

> <MOLECULAR_WEIGHT>
500.544

> <EXACT_MASS>
500.20463261

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.95370279589031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0^{1,13}.0^{2,10}.0^{4,9}]heptadec-4-en-8-yl]-2-hydroxyacetate

> <JCHEM_LOGP>
1.542681321666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.597069973033605

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.955884469361747

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8837785552593105

> <JCHEM_POLAR_SURFACE_AREA>
132.5

> <JCHEM_REFRACTIVITY>
124.17309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0^{1,13}.0^{2,10}.0^{4,9}]heptadec-4-en-8-yl](hydroxy)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.406  -3.636   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.375  -2.492   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.851  -1.027   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.358  -0.707   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.821   0.117   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.314  -0.203   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.297   1.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.803   1.902   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.857   0.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.328   1.688   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.279   3.367   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.785   3.687   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.248   4.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.742   4.191   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.496   5.096   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.250   4.191   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.220   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.726   2.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.887   1.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.480   0.568   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.450   1.713   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.177   0.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.090   1.713   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.860   0.379   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.234  -1.028   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.378  -2.058   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.712  -1.288   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.392   0.218   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.860   3.046   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.090   4.380   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.860   5.714   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.450   4.380   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.770   5.886   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.220   3.046   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.266   2.726   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.640   1.319   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   35                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   34                                             
CONECT   17   16                                                            
CONECT   18   16   19   34   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   34                                             
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   23   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   21   16   18                                             
CONECT   35   18   14    7   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0,.0,.0,]heptadec-4-en-8-yl]-2-hydroxyacetic acid	Generator

Chemical Formula

C₂₇H₃₂O₉

Average Mass

500.5440 Da

Monoisotopic Mass

500.20463 Da

IUPAC Name

methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0^{1,13}.0^{2,10}.0^{4,9}]heptadec-4-en-8-yl]-2-hydroxyacetate

Traditional Name

methyl [14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0^{1,13}.0^{2,10}.0^{4,9}]heptadec-4-en-8-yl](hydroxy)acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C(O)C1C2(C)C(OC3(C)C22CCC4(C)C(OC(=O)C(O)C324)C2=COC=C2)=CC(=O)C1(C)C

InChI Identifier

InChI=1S/C27H32O9/c1-22(2)14(28)11-15-24(4,17(22)16(29)20(31)33-6)26-9-8-23(3)19(13-7-10-34-12-13)35-21(32)18(30)27(23,26)25(26,5)36-15/h7,10-12,16-19,29-30H,8-9H2,1-6H3

InChI Key

UOCZFFUCZSEQRL-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
Hortia oreadica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Cyclohexenone
Dicarboxylic acid or derivatives
Oxane
Heteroaromatic compound
Vinylogous ester
Furan
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Carbonyl group
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	1.54	ChemAxon
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	132.5 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.17 m³·mol⁻¹	ChemAxon
Polarizability	50.95 Å³	ChemAxon
Number of Rings	6	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

162841956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate (NP0199640)

MOL for NP0199640 (methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate)

3D MOL for NP0199640 (methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate)

3D SDF for NP0199640 (methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate)

3D-SDF for NP0199640 (methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate)

PDB for NP0199640 (methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate)

3D PDB for NP0199640 (methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate)

SMILES for NP0199640 (methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate)

INCHI for NP0199640 (methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate)

Structure for NP0199640 (methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate)

3D Structure for NP0199640 (methyl 2-[14-(furan-3-yl)-17-hydroxy-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0¹,¹³.0²,¹⁰.0⁴,⁹]heptadec-4-en-8-yl]-2-hydroxyacetate)