NP-MRD: Showing NP-Card for 17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate (NP0146260)

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Record Information

Version

2.0

Created at

2022-09-02 01:37:23 UTC

Updated at

2022-09-02 01:37:23 UTC

NP-MRD ID

NP0146260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate

Description

17-(Acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]Icos-9-en-19-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. 17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate is found in Melia azedarach. 17-(Acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]Icos-9-en-19-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


  Mrv1533004251505582D          

 47 53  0  0  0  0            999 V2000
    3.3164   -3.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6792    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9335    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -1.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0339   -3.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8609   -2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.2797    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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  5 22  1  0  0  0  0
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 29 30  1  0  0  0  0
  3 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 31 35  1  0  0  0  0
 19 36  1  0  0  0  0
  6 36  1  0  0  0  0
 15 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
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 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
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 42 47  1  0  0  0  0
M  END

     RDKit          3D

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 26 74  1  0
 26 75  1  0
 27 76  1  1
 32 80  1  0
 32 81  1  0
 33 82  1  6
 37 83  1  0
 38 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 43 88  1  0
 44 89  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 20 68  1  6
 21 69  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  6
 17 65  1  0
 17 66  1  0
 18 67  1  1
 16 64  1  0
 14 63  1  0
 13 62  1  0
M  END


  Mrv1533004251505582D          

 47 53  0  0  0  0            999 V2000
    3.3164   -3.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -1.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723    1.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -1.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -3.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.2797    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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  1  0  0  0  0
 20 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 35  1  0  0  0  0
 19 36  1  0  0  0  0
  6 36  1  0  0  0  0
 15 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC2C3(C)C4C(OCC4(C)C(CC3OC(=O)C=CC3=CC=CC=C3)OC(C)=O)C(O)C2(C)C2=C(C)C(CC2O1)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(42-6)46-26)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)41/h7-15,19,25-29,31,33-35,41H,16-18,20H2,1-6H3

> <INCHI_KEY>
ZMGNYWCAOWTGBZ-UHFFFAOYSA-N

> <FORMULA>
C38H46O9

> <MOLECULAR_WEIGHT>
646.777

> <EXACT_MASS>
646.314183061

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.24026787341968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.566664936999999

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.673097592664316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.828900455401381

> <JCHEM_POLAR_SURFACE_AREA>
113.66000000000003

> <JCHEM_REFRACTIVITY>
173.2103

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.191  -6.035   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.582  -5.374   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.705  -3.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.375  -3.062   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.153  -1.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.654  -1.187   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.889  -2.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.074  -2.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.680  -1.473   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.550   0.061   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.156   0.716   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.108  -0.164   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.978  -1.699   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.502   0.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.813   0.941   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.495   1.738   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.005   2.469   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.518   2.759   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.261   1.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.760   1.060   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.814   2.183   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.207  -0.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.173   0.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.742  -0.537   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.690   0.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.266   2.157   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.137   0.149   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.083  -1.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.603  -1.814   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.141  -3.283   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.414   1.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.468   2.549   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.948   2.973   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.809   1.696   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.861   0.483   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.207   0.287   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.149  -3.666   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.855  -4.500   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.930  -6.038   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.485  -3.796   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.810  -4.631   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.179  -3.927   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.474  -4.761   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.844  -4.058   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.919  -2.519   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.624  -1.685   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.255  -2.389   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7    8   36                                             
CONECT    7    6                                                            
CONECT    8    6    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17   36                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    5   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29    3                                                       
CONECT   31   27   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   19    6   15                                                  
CONECT   37    8   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
17-(Acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0,.0,.0,]icos-9-en-19-yl 3-phenylprop-2-enoic acid	Generator
17-(Acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₆O₉

Average Mass

646.7770 Da

Monoisotopic Mass

646.31418 Da

IUPAC Name

17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate

Traditional Name

17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1CC2C3(C)C4C(OCC4(C)C(CC3OC(=O)C=CC3=CC=CC=C3)OC(C)=O)C(O)C2(C)C2=C(C)C(CC2O1)C1=COC=C1

InChI Identifier

InChI=1S/C38H46O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(42-6)46-26)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)41/h7-15,19,25-29,31,33-35,41H,16-18,20H2,1-6H3

InChI Key

ZMGNYWCAOWTGBZ-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
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
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	5.32	ALOGPS
logP	4.57	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	113.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.21 m³·mol⁻¹	ChemAxon
Polarizability	70.24 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

85270444

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate (NP0146260)

MOL for NP0146260 (17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate)

3D MOL for NP0146260 (17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate)

3D SDF for NP0146260 (17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate)

3D-SDF for NP0146260 (17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate)

PDB for NP0146260 (17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate)

3D PDB for NP0146260 (17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate)

SMILES for NP0146260 (17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate)

INCHI for NP0146260 (17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate)

Structure for NP0146260 (17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate)

3D Structure for NP0146260 (17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icos-9-en-19-yl 3-phenylprop-2-enoate)