NP-MRD: Showing NP-Card for methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate (NP0308223)

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Record Information

Version

2.0

Created at

2022-09-11 01:52:30 UTC

Updated at

2022-09-11 01:52:31 UTC

NP-MRD ID

NP0308223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate

Description

Agallochin N belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate is found in Excoecaria agallocha. Based on a literature review very few articles have been published on Agallochin N.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203522D          

 26 28  0  0  1  0            999 V2000
    1.8953   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6737   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  3 25  1  0  0  0  0
 26 23  1  6  0  0  0
  6 26  1  0  0  0  0
 11 26  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    5.5610   -0.2640    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    0.3468    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    0.4061    0.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8664    1.3478   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.9766   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -1.0233   -1.0807 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1979   -0.1604   -2.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    0.6404   -2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    0.9619   -3.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.1186   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.1033   -1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6285   -1.1223   -2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    0.4038   -0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6966   -0.4026    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -1.1307    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -1.3534   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    0.5477    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    1.7288   -0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773    0.1698    0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463    1.0611    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    1.3947    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    0.9435    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    0.1088    0.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4672   -0.8938    2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    0.9379    0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.6755   -0.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6927   -0.7229    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663   -0.3415    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    0.7907    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    2.0795   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.9504   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    0.7527   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -1.7988    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -1.0714   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -2.0467   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    1.6258   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    1.7617   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -1.0380   -2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631   -2.1422   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -0.9793   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    1.1085   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -1.8344    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -0.4438    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -1.7666    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -0.8164   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -2.2524   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -1.7589   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    0.8686    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    2.1174    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5472    0.8112    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    2.3889    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    1.5909    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    1.8811    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    0.4236    2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.8111    2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.9537    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.7330    2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -1.6517    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
 17 14  1  0
 14 15  1  0
 14 16  1  0
 14 13  1  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  6
 11 26  1  0
  3  2  1  1
  2  1  2  3
 11 13  1  0
 26 23  1  0
 26  6  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 13 41  1  6
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
 10 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 26 58  1  1
  2 29  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1652309112203522D          

 26 28  0  0  1  0            999 V2000
    1.8953   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6737   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  3 25  1  0  0  0  0
 26 23  1  6  0  0  0
  6 26  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)(C)[C@H]1CC[C@]2(C)O[C@](C)(C[C@@H]3OC(=O)C[C@@]1(C)[C@H]23)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3/t13-,14+,16+,19-,20+,21-/m0/s1

> <INCHI_KEY>
SJYXNXQXSGXBCQ-VUWRHRHVSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.482

> <EXACT_MASS>
364.22497413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70796176910799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1S,3R,5S,9R,10S,13S)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0^{5,13}]tridecan-10-yl]-2-methylpropanoate

> <JCHEM_LOGP>
3.2261478726666653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23551233903614

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
97.46159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1S,3R,5S,9R,10S,13S)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0^{5,13}]tridecan-10-yl]-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.538  -8.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.011  -6.570   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.991  -6.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.875   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.795   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   25                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   26                                             
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23    3                                                       
CONECT   26   23    6   11                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
Methyl 8,13-epoxy-2,3-secolabd-14-en-2,11-olid-3-Oate	MeSH
Methyl ent-13-epi-8,13-epoxy-2,3-secolabd-14-en-2,11-olid-3-Oate	MeSH

Chemical Formula

C₂₁H₃₂O₅

Average Mass

364.4820 Da

Monoisotopic Mass

364.22497 Da

IUPAC Name

methyl 2-[(1S,3R,5S,9R,10S,13S)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0^{5,13}]tridecan-10-yl]-2-methylpropanoate

Traditional Name

methyl 2-[(1S,3R,5S,9R,10S,13S)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0^{5,13}]tridecan-10-yl]-2-methylpropanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)(C)[C@H]1CC[C@]2(C)O[C@](C)(C[C@@H]3OC(=O)C[C@@]1(C)[C@H]23)C=C

InChI Identifier

InChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3/t13-,14+,16+,19-,20+,21-/m0/s1

InChI Key

SJYXNXQXSGXBCQ-VUWRHRHVSA-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
Excoecaria agallocha	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
Oxane
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
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
logP	3.23	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.46 m³·mol⁻¹	ChemAxon
Polarizability	39.71 Å³	ChemAxon
Number of Rings	3	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

101232174

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-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate (NP0308223)

MOL for NP0308223 (methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate)

3D MOL for NP0308223 (methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate)

3D SDF for NP0308223 (methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate)

3D-SDF for NP0308223 (methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate)

PDB for NP0308223 (methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate)

3D PDB for NP0308223 (methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate)

SMILES for NP0308223 (methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate)

INCHI for NP0308223 (methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate)

Structure for NP0308223 (methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate)

3D Structure for NP0308223 (methyl 2-[(1s,3r,5s,9r,10s,13s)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.0⁵,¹³]tridecan-10-yl]-2-methylpropanoate)