NP-MRD: Showing NP-Card for 2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate (NP0314223)

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Record Information

Version

2.0

Created at

2022-09-11 12:12:44 UTC

Updated at

2022-09-11 12:12:44 UTC

NP-MRD ID

NP0314223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate

Description

2-(Acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]Hexadec-11-en-7-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. 2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate is found in Melia azedarach. 2-(Acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]Hexadec-11-en-7-yl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515122D          

 48 53  0  0  0  0            999 V2000
    3.6399   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -1.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -3.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1966   -3.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912   -3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -4.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -4.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -4.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   -4.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -6.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -4.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1528   -1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3927   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0452    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.5272    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
  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
 11 13  1  0  0  0  0
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 15 16  2  0  0  0  0
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  7 17  1  0  0  0  0
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 29 30  1  0  0  0  0
  6 30  1  0  0  0  0
 23 30  1  0  0  0  0
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 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 39  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
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   -2.0241    0.2922   -2.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0534    1.4408   -3.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    1.6705   -5.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 58  1  0
 11 59  1  0
 11 60  1  0
 17 64  1  0
 15 63  1  0
 14 62  1  0
 22 69  1  6
 25 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  6
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 32 78  1  1
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  6
 39 83  1  0
 40 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
 45 88  1  0
 46 89  1  0
 48 90  1  0
 48 91  1  0
 48 92  1  0
M  END


  Mrv1533004231515122D          

 48 53  0  0  0  0            999 V2000
    3.6399   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -1.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -3.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1966   -3.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912   -3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -4.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -4.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -4.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   -4.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -6.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -4.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -2.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -2.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436   -1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -1.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.5272    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
  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 39  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)C(OC3CC(C(C)=C23)C2=COC=C2)C(OC(C)=O)C2C(C)(C=O)C(O)CC(OC(=O)C=CC3=CC=CC=C3)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O10/c1-21-25(24-14-15-45-19-24)16-26-32(21)38(5)27(17-31(43)44-6)37(4)29(48-30(42)13-12-23-10-8-7-9-11-23)18-28(41)36(3,20-39)34(37)33(35(38)47-26)46-22(2)40/h7-15,19-20,25-29,33-35,41H,16-18H2,1-6H3

> <INCHI_KEY>
PDYSCTLBKPHLJG-UHFFFAOYSA-N

> <FORMULA>
C38H44O10

> <MOLECULAR_WEIGHT>
660.76

> <EXACT_MASS>
660.293447617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.33760201657438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.930938679666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.452291866771453

> <JCHEM_PKA_STRONGEST_BASIC>
-2.859473719465121

> <JCHEM_POLAR_SURFACE_AREA>
138.57000000000002

> <JCHEM_REFRACTIVITY>
174.35179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       6.794  -0.145   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.622  -1.143   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.900  -2.658   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.728  -3.656   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.351  -3.174   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.630  -4.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.081  -5.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.802  -3.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.253  -4.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.704  -4.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.983  -6.237   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.434  -6.753   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.810  -7.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.050  -8.575   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.997  -8.217   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.440  -7.679   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.359  -6.719   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.187  -7.718   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.465  -9.232   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.916  -9.749   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.089  -8.750   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.195 -11.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.736  -7.202   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.382  -7.935   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.266  -6.873   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.739  -6.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.461  -5.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.815  -4.422   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.931  -5.484   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.457  -5.687   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.022  -4.210   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.019  -2.896   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.072  -4.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.283  -5.223   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.398  -4.162   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.733  -2.772   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.793  -2.976   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.975  -2.692   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.147  -1.693   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.598  -2.209   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.869  -0.179   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.418   0.338   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.139   1.852   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.688   2.368   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.410   3.883   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.582   4.881   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.033   4.365   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.312   2.851   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                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8    9   17                                             
CONECT    8    7                                                            
CONECT    9    7   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   17                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   13    7   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   25   30                                                  
CONECT   30   29    6   23   31                                             
CONECT   31   30                                                            
CONECT   32   28                                                            
CONECT   33   27   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
CONECT   38    9   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
2-(Acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0,.0,]hexadec-11-en-7-yl 3-phenylprop-2-enoic acid	Generator
2-(Acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₄O₁₀

Average Mass

660.7600 Da

Monoisotopic Mass

660.29345 Da

IUPAC Name

2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate

Traditional Name

2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)C(OC3CC(C(C)=C23)C2=COC=C2)C(OC(C)=O)C2C(C)(C=O)C(O)CC(OC(=O)C=CC3=CC=CC=C3)C12C

InChI Identifier

InChI=1S/C38H44O10/c1-21-25(24-14-15-45-19-24)16-26-32(21)38(5)27(17-31(43)44-6)37(4)29(48-30(42)13-12-23-10-8-7-9-11-23)18-28(41)36(3,20-39)34(37)33(35(38)47-26)46-22(2)40/h7-15,19-20,25-29,33-35,41H,16-18H2,1-6H3

InChI Key

PDYSCTLBKPHLJG-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
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Naphthofuran
Cinnamic acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Aldehyde
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.49	ALOGPS
logP	3.93	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.57 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.35 m³·mol⁻¹	ChemAxon
Polarizability	70.34 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

72804446

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate (NP0314223)

MOL for NP0314223 (2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate)

3D MOL for NP0314223 (2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate)

3D SDF for NP0314223 (2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate)

3D-SDF for NP0314223 (2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate)

PDB for NP0314223 (2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate)

3D PDB for NP0314223 (2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate)

SMILES for NP0314223 (2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate)

INCHI for NP0314223 (2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate)

Structure for NP0314223 (2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate)

3D Structure for NP0314223 (2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl 3-phenylprop-2-enoate)