NP-MRD: Showing NP-Card for (1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate (NP0187775)

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Record Information

Version

1.0

Created at

2022-09-04 04:00:03 UTC

Updated at

2022-09-04 04:00:03 UTC

NP-MRD ID

NP0187775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate

Description

(3S)-3beta-(3-Furyl)-4alpha-(benzoyloxy)-7alpha,5alpha-(epoxymethano)-5-methyl-3,4,4abeta,5,6,7-hexahydro-1H-2-benzopyran-1,10-dione belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. (1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate is found in Rhodocollybia maculata. It was first documented in 2022 (PMID: 36057864). Based on a literature review a significant number of articles have been published on (3S)-3beta-(3-Furyl)-4alpha-(benzoyloxy)-7alpha,5alpha-(epoxymethano)-5-methyl-3,4,4abeta,5,6,7-hexahydro-1H-2-benzopyran-1,10-dione (PMID: 36057863) (PMID: 36057862) (PMID: 36057861) (PMID: 36057860).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042206002D          

 29 33  0  0  1  0            999 V2000
    2.5390    0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.3236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7514   -1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -2.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4729   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -2.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -0.6416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1393   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    0.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3607    0.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    1.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    3.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.7754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7168   -1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 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
 11 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26  6  1  6  0  0  0
  2 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -3.2666   -0.1266    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.8281    0.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2328   -2.3455    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.8590    1.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0827   -2.7104   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -1.5806   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -1.2604   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -2.0305   -2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -0.0739   -2.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    1.0490   -2.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3668    1.6369   -2.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    2.0749   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    2.5528   -3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    2.4008   -4.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    1.8665   -3.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.7465   -0.5308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8234    0.4450    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    1.1323    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.1763    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    0.7481    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -0.3574    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -0.7093    1.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    0.0563    2.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    1.1714    3.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    1.5095    2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -0.5394   -0.5294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3704   -1.9129    1.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -0.7396    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    0.2135    2.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -0.3070   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.9408    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -0.6492    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -2.7015   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -2.6040    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -3.8884    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -3.5167   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    1.8158   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    2.0361   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    2.9623   -3.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    1.6540   -4.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    1.6125   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.9570    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -1.5894    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248   -0.2143    3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    1.7741    4.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    2.4072    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.4814   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4 27  1  0
 27 28  1  0
 28 29  2  0
  4  5  1  0
  5  6  2  0
  6 26  1  0
 26 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
 10 11  1  0
 11 15  2  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 28  2  1  0
  7  6  1  0
 12 11  1  0
 26  2  1  0
 25 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  0
 26 47  1  6
 16 41  1  1
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 10 37  1  1
 15 40  1  0
 13 39  1  0
 12 38  1  0
M  END


  Mrv1652309042206002D          

 29 33  0  0  1  0            999 V2000
    2.5390    0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.3236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7514   -1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -2.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4729   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -2.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -0.6416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1393   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    0.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3607    0.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    1.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    3.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.7754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7168   -1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 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
 11 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26  6  1  6  0  0  0
  2 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0187775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12C[C@H](OC1=O)C=C1[C@@H]2[C@@H](OC(=O)C2=CC=CC=C2)[C@@H](OC1=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O7/c1-22-10-14(27-21(22)25)9-15-16(22)18(29-19(23)12-5-3-2-4-6-12)17(28-20(15)24)13-7-8-26-11-13/h2-9,11,14,16-18H,10H2,1H3/t14-,16-,17+,18-,22-/m1/s1

> <INCHI_KEY>
BLCLHXISRKTZDM-RMZWBFLNSA-N

> <FORMULA>
C22H18O7

> <MOLECULAR_WEIGHT>
394.379

> <EXACT_MASS>
394.10525292

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.864907492372964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3R,4S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0^{2,7}]dodec-7-en-3-yl benzoate

> <JCHEM_LOGP>
3.5685123590000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.889459923207481

> <JCHEM_POLAR_SURFACE_AREA>
92.04000000000002

> <JCHEM_REFRACTIVITY>
98.97480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0^{2,7}]dodec-7-en-3-yl benzoate

> <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       4.739   0.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.940  -0.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136  -2.377   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.143  -3.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.616  -4.049   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.507  -2.981   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.107  -3.622   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.963  -5.156   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.852  -2.731   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.996  -1.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.260  -0.306   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.719  -0.798   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.638   0.438   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.747   1.694   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.277   1.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.396  -0.556   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.540   0.977   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.284   1.869   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.226   2.173   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.428   3.402   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.173   4.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.317   5.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.717   6.469   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.973   5.577   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.828   4.044   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.651  -1.447   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.938  -2.530   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.403  -1.086   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.471   0.023   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26   28                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16   10   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   16    6    2                                                  
CONECT   27    4   28                                                       
CONECT   28   27    2   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Value	Source
(3S)-3b-(3-Furyl)-4a-(benzoyloxy)-7a,5a-(epoxymethano)-5-methyl-3,4,4abeta,5,6,7-hexahydro-1H-2-benzopyran-1,10-dione	Generator
(3S)-3Β-(3-furyl)-4α-(benzoyloxy)-7α,5α-(epoxymethano)-5-methyl-3,4,4abeta,5,6,7-hexahydro-1H-2-benzopyran-1,10-dione	Generator

Chemical Formula

C₂₂H₁₈O₇

Average Mass

394.3790 Da

Monoisotopic Mass

394.10525 Da

IUPAC Name

(1R,2R,3R,4S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0^{2,7}]dodec-7-en-3-yl benzoate

Traditional Name

(1R,2R,3R,4S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0^{2,7}]dodec-7-en-3-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@]12C[C@H](OC1=O)C=C1[C@@H]2[C@@H](OC(=O)C2=CC=CC=C2)[C@@H](OC1=O)C1=COC=C1

InChI Identifier

InChI=1S/C22H18O7/c1-22-10-14(27-21(22)25)9-15-16(22)18(29-19(23)12-5-3-2-4-6-12)17(28-20(15)24)13-7-8-26-11-13/h2-9,11,14,16-18H,10H2,1H3/t14-,16-,17+,18-,22-/m1/s1

InChI Key

BLCLHXISRKTZDM-RMZWBFLNSA-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
Collybia maculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Gamma butyrolactone
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen 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	3.57	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.97 m³·mol⁻¹	ChemAxon
Polarizability	37.86 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

10351810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23245778

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Poon AWC, Hofstaetter L, Judd-Lam S: Social connectedness of carers: An Australian national survey of carers. Health Soc Care Community. 2022 Sep 4. doi: 10.1111/hsc.13987. [PubMed:36057864 ]
Johnson-Laghi KA, Woo SM, Zafar Z, Fernandez S, Desale S, Robertazzi SE, Smith CI, Thomas AM, Lalos AT, Georgia SJ, Jenkins ML, Faust TW, Fishbein TM, Satoskar RS, Rangnekar AS, Hsu CC: Alcohol-associated liver disease predicts increased post-liver transplant opioid use. Clin Transplant. 2022 Sep 4:e14811. doi: 10.1111/ctr.14811. [PubMed:36057863 ]
Michael GC, Grema BA, Ashimi AO, Olawumi AL, Umar ZA, Mahmoud Z, Aji SA: Predictors of Satisfaction with Wound Care Services in an Outpatient Setting in Kano, Nigeria. West Afr J Med. 2022 Aug 31;39(8):800-807. [PubMed:36057862 ]
Jouglar E, Laprie A, Isfan F, Dumont B, Thebaud E, Escande A, Supiot S: Locoregional failure after postoperative flank irradiation for nephroblastoma: Results from the French cohort of the SIOP-2001 trial. Pediatr Blood Cancer. 2022 Sep 4:e29950. doi: 10.1002/pbc.29950. [PubMed:36057861 ]
Ruiu L, Marche MG, Mura ME, Tarasco E: Involvement of a novel Pseudomonas protegens strain associated with entomopathogenic nematode infective juveniles in insect pathogenesis. Pest Manag Sci. 2022 Sep 4. doi: 10.1002/ps.7166. [PubMed:36057860 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate (NP0187775)

MOL for NP0187775 ((1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate)

3D MOL for NP0187775 ((1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate)

3D SDF for NP0187775 ((1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate)

3D-SDF for NP0187775 ((1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate)

PDB for NP0187775 ((1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate)

3D PDB for NP0187775 ((1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate)

SMILES for NP0187775 ((1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate)

INCHI for NP0187775 ((1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate)

Structure for NP0187775 ((1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate)

3D Structure for NP0187775 ((1r,2r,3r,4s,9s)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-yl benzoate)