NP-MRD: Showing NP-Card for 5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate (NP0194663)

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Record Information

Version

2.0

Created at

2022-09-04 12:22:00 UTC

Updated at

2022-09-04 12:22:00 UTC

NP-MRD ID

NP0194663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate

Description

5-(Furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]Docos-8-en-22-yl 2-methylbut-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. 5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate is found in Swietenia mahagoni. 5-(Furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]Docos-8-en-22-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191521432D          

 48 55  0  0  0  0            999 V2000
   -1.3978   -3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -2.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -4.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -2.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -0.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 24 46  1  0  0  0  0
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 46 48  1  0  0  0  0
M  END

     RDKit          3D

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 41 43  1  0
 14 16  1  0
  8  9  1  0
 38 45  1  0
 34 33  1  0
 14 12  1  0
 39 40  1  0
 38 22  1  0
 27 25  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 17 67  1  0
 17 68  1  0
 16 66  1  6
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 13 62  1  0
 47 92  1  0
  8 56  1  6
  4 53  1  0
  4 54  1  0
  4 55  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 45 91  1  1
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 32 80  1  1
 28 79  1  0
 37 83  1  0
 35 82  1  0
 34 81  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 43 90  1  0
M  END


  Mrv1533004191521432D          

 48 55  0  0  0  0            999 V2000
   -1.3978   -3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -2.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -4.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -2.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -0.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    0.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -2.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -0.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -0.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165   -2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799   -3.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -3.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538   -3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386    1.2168    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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 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  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 24 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 26 44  1  0  0  0  0
  6 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 24 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)CC3(O)C(O)(C2OC(=O)C(C)=CC)C2OC4(OC5(CCC6(C)C(OC(=O)C=C6C25O4)C2=COC=C2)C13C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O12/c1-9-19(4)26(39)45-27-30(6)17-32(40)31(7,21(30)14-23(37)42-8)33-12-11-29(5)22(15-24(38)44-25(29)20-10-13-43-16-20)35(33)28(34(27,32)41)46-36(47-33,48-35)18(2)3/h9-10,13,15-16,18,21,25,27-28,40-41H,11-12,14,17H2,1-8H3

> <INCHI_KEY>
FWKDHGIXHPHDTH-UHFFFAOYSA-N

> <FORMULA>
C36H44O12

> <MOLECULAR_WEIGHT>
668.736

> <EXACT_MASS>
668.283276857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.22346086041857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
4.355970465999999

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.835608078393928

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.737324279229174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862773434683794

> <JCHEM_POLAR_SURFACE_AREA>
160.19

> <JCHEM_REFRACTIVITY>
165.4159

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -2.609  -5.963   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.223  -5.294   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.051  -6.159   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.062  -7.695   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.438  -5.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.551  -3.954   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.362  -2.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.061  -3.422   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.090  -1.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.918  -1.855   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.405  -1.454   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.090  -0.472   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.771   1.035   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.420  -0.803   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.756   0.192   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.205  -0.329   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.478  -1.845   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.381   0.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.108   2.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.284   3.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.830   0.144   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.801  -0.085   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.901   1.075   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.157   0.114   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.986  -2.021   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.510  -2.603   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.156  -4.072   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.715  -4.133   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.591  -2.878   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.296  -4.247   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.131  -2.894   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.915  -1.568   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.158  -0.227   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.942   1.099   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.618  -0.211   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.835  -1.537   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.873  -1.296   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.524  -0.766   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.888  -4.235   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.418  -4.412   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.722  -5.921   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.381  -6.678   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.247  -5.636   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.835  -3.057   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.487  -4.453   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.564   0.740   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.104   0.740   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.725   2.271   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   44                                                  
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   44                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   22                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   12   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38   46                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   37   44                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   29   37                                                  
CONECT   37   36   22   26   38                                             
CONECT   38   37   24                                                       
CONECT   39   31   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39                                                       
CONECT   44   26    6   10   45                                             
CONECT   45   44                                                            
CONECT   46   24   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Value	Source
5-(Furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docos-8-en-22-yl 2-methylbut-2-enoic acid	Generator
5-(Furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₄O₁₂

Average Mass

668.7360 Da

Monoisotopic Mass

668.28328 Da

IUPAC Name

5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)CC3(O)C(O)(C2OC(=O)C(C)=CC)C2OC4(OC5(CCC6(C)C(OC(=O)C=C6C25O4)C2=COC=C2)C13C)C(C)C

InChI Identifier

InChI=1S/C36H44O12/c1-9-19(4)26(39)45-27-30(6)17-32(40)31(7,21(30)14-23(37)42-8)33-12-11-29(5)22(15-24(38)44-25(29)20-10-13-43-16-20)35(33)28(34(27,32)41)46-36(47-33,48-35)18(2)3/h9-10,13,15-16,18,21,25,27-28,40-41H,11-12,14,17H2,1-8H3

InChI Key

FWKDHGIXHPHDTH-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
Swietenia mahagoni	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
Mexicanolide
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Carboxylic acid orthoester
Dihydropyranone
Fatty acid ester
Ortho ester
Fatty acyl
Pyran
Meta-dioxane
Methyl ester
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Cyclic alcohol
Furan
Meta-dioxolane
Orthocarboxylic acid derivative
Carboxylic acid ester
1,2-diol
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	3.4	ALOGPS
logP	4.36	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	160.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.42 m³·mol⁻¹	ChemAxon
Polarizability	68.22 Å³	ChemAxon
Number of Rings	8	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

72987559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate (NP0194663)

MOL for NP0194663 (5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

3D MOL for NP0194663 (5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

3D SDF for NP0194663 (5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

3D-SDF for NP0194663 (5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

PDB for NP0194663 (5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

3D PDB for NP0194663 (5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

SMILES for NP0194663 (5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

INCHI for NP0194663 (5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

Structure for NP0194663 (5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

3D Structure for NP0194663 (5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)