NP-MRD: Showing NP-Card for (1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate (NP0164090)

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Record Information

Version

2.0

Created at

2022-09-02 22:54:22 UTC

Updated at

2022-09-02 22:54:23 UTC

NP-MRD ID

NP0164090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate

Description

(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-15-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]Octadecan-17-yl 2-methylpropanoate 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. (1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate is found in Swietenia humilis. Based on a literature review very few articles have been published on (1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-15-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]Octadecan-17-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200542D          

 45 50  0  0  1  0            999 V2000
   -2.7077    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    1.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2333    1.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    3.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    0.1443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7320   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.3016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6845   -2.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -2.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4843   -1.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9614   -0.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2659   -1.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -1.3582    0.0000 C   0  0  2  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  5  1  6  0  0  0
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 27 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  6  0  0  0
 21 45  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
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 26 71  1  0
M  END


  Mrv1652309032200542D          

 45 50  0  0  1  0            999 V2000
   -2.7077    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    1.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2333    1.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    3.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    0.1443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7320   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.3016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6845   -2.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -2.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -4.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -1.3178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5569   -2.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -0.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    0.1561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6379    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    0.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9625    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6131    0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    0.1450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4325    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -0.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -1.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9614   -0.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2659   -1.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -1.3582    0.0000 C   0  0  2  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  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  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  1  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  6  0  0  0
 21 45  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4C3=COC=C3)[C@@]1(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O12/c1-15(2)24(36)44-27-29(4,5)22(21(25(37)40-8)42-16(3)34)31(7)18-9-11-30(6)19(33(18)28(45-33)32(27,39)26(31)38)13-20(35)43-23(30)17-10-12-41-14-17/h10,12,14-15,18-19,21-23,27-28,39H,9,11,13H2,1-8H3/t18-,19-,21-,22+,23+,27+,28-,30-,31-,32+,33-/m1/s1

> <INCHI_KEY>
NBEGFUHGXDAIPD-CWZSRVSWSA-N

> <FORMULA>
C33H42O12

> <MOLECULAR_WEIGHT>
630.687

> <EXACT_MASS>
630.267626792

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.43031018789927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-15-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadecan-17-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.3110248083333325

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.111144057120796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.870479801089537

> <JCHEM_POLAR_SURFACE_AREA>
168.17000000000002

> <JCHEM_REFRACTIVITY>
151.47100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-15-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadecan-17-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.054   3.030   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.515   2.999   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.772   1.650   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.569   0.332   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.232   1.618   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.435   2.936   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.178   4.285   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.718   4.316   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.381   5.603   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.489   0.269   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.366  -1.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.522  -0.059   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.540  -2.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.519  -2.430   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.278  -3.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.496  -5.097   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.044  -5.084   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.255  -6.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.474  -7.764   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.795  -6.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.090  -2.460   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.039  -3.999   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.141  -1.054   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.681  -1.094   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.160   0.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.191   1.831   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.833   0.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.663   1.549   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.212   1.578   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.989   0.243   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.744   1.585   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.528   0.271   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.274   1.618   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.622   3.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.748   4.064   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.095   3.319   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.802   1.807   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.322  -1.049   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.577  -2.396   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.371  -3.716   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.037  -2.424   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.243  -1.105   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.661  -1.234   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.230  -2.724   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.714  -2.535   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   25                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22   23   45                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   10   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   42                                             
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
CONECT   38   32   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   30   43                                                  
CONECT   43   42   27   44   45                                             
CONECT   44   43   45                                                       
CONECT   45   44   21   43                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-15-[(1R)-1-(Acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0,.0,.0,]octadecan-17-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₃H₄₂O₁₂

Average Mass

630.6870 Da

Monoisotopic Mass

630.26763 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4C3=COC=C3)[C@@]1(C)C2=O

InChI Identifier

InChI=1S/C33H42O12/c1-15(2)24(36)44-27-29(4,5)22(21(25(37)40-8)42-16(3)34)31(7)18-9-11-30(6)19(33(18)28(45-33)32(27,39)26(31)38)13-20(35)43-23(30)17-10-12-41-14-17/h10,12,14-15,18-19,21-23,27-28,39H,9,11,13H2,1-8H3/t18-,19-,21-,22+,23+,27+,28-,30-,31-,32+,33-/m1/s1

InChI Key

NBEGFUHGXDAIPD-CWZSRVSWSA-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 humilis Zucc.	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
Tetracarboxylic acid or derivatives
Naphthalene
Delta valerolactone
Delta_valerolactone
Oxepane
Oxane
Pyran
Cyclic alcohol
Furan
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Lactone
Ketone
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen 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	3.38	ALOGPS
logP	3.31	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	168.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	151.47 m³·mol⁻¹	ChemAxon
Polarizability	63.43 Å³	ChemAxon
Number of Rings	6	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

8230325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10054765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate (NP0164090)

MOL for NP0164090 ((1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate)

3D MOL for NP0164090 ((1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate)

3D SDF for NP0164090 ((1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate)

3D-SDF for NP0164090 ((1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate)

PDB for NP0164090 ((1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate)

3D PDB for NP0164090 ((1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate)

SMILES for NP0164090 ((1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate)

INCHI for NP0164090 ((1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate)

Structure for NP0164090 ((1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate)

3D Structure for NP0164090 ((1s,2r,4s,5r,9r,10r,13r,14s,15s,17s)-15-[(1r)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl 2-methylpropanoate)