NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate (NP0283829)

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Record Information

Version

2.0

Created at

2022-09-09 11:15:39 UTC

Updated at

2022-09-09 11:15:39 UTC

NP-MRD ID

NP0283829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate

Description

(1R,2R,3R,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20R,24R)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]Hexacosan-4-yl acetate 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. (1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate is found in Chukrasia tabularis. Based on a literature review very few articles have been published on (1R,2R,3R,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20R,24R)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]Hexacosan-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213152D          

 47 55  0  0  1  0            999 V2000
   -0.7618   -5.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -4.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -4.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -4.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -3.3665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1694   -2.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8396   -3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -2.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6978   -1.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -1.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7630   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -0.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -1.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8579   -1.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3860   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9556   -0.2336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2404    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4199    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    0.2523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8428    1.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5252    2.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3052   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -1.3529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7921   -0.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -0.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -1.8550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0674   -2.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4029   -2.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9666   -3.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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 35 36  1  6  0  0  0
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 35 37  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  6  0  0  0
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 37 43  1  0  0  0  0
  6 43  1  0  0  0  0
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 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

 83 91  0  0  0  0  0  0  0  0999 V2000
   -3.6567    3.8012   -2.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266    2.9971   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5033    1.1857    0.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7836   -0.2755   -0.0346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0340   -0.5008   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -0.6732    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -0.3459    1.6326 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7461    1.1541   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    0.4402    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    1.0963    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3968    0.2420   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
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 23 65  1  0
 22 64  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 31 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  6
 34 75  1  0
 38 76  1  0
 38 77  1  0
 42 78  1  0
 42 79  1  0
 43 80  1  6
M  END


  Mrv1652309092213152D          

 47 55  0  0  1  0            999 V2000
   -0.7618   -5.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -4.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -4.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -4.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -3.3665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1694   -2.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8396   -3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -2.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6978   -1.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -1.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7630   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -0.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -1.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8579   -1.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3860   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -2.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.2336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2404    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4199    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    0.2523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8428    1.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    2.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    0.0411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2410    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -0.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3052   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -1.3529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0295   -0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -0.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -0.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -1.8550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0674   -2.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8303   -2.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -2.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9666   -3.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  2  0  0  0  0
 20 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  6  0  0  0
 11 36  1  0  0  0  0
 35 37  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 42  1  6  0  0  0
 37 43  1  0  0  0  0
  6 43  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0283829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@]2(C)C[C@]34O[C@]5(C)O[C@@]6([C@H](O)[C@@]13O)[C@@H]1CC(=O)O[C@@H](C3=COC=C3)[C@]1(C)[C@@H](OC(C)=O)[C@@H](O)[C@]6(O5)[C@@]41COC(=O)C[C@@H]21

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O15/c1-13(33)42-22-20(37)32-28-12-41-18(35)8-16(28)25(3)11-29(28)30(39,24(25)43-14(2)34)23(38)31(32,46-27(5,45-29)47-32)17-9-19(36)44-21(26(17,22)4)15-6-7-40-10-15/h6-7,10,16-17,20-24,37-39H,8-9,11-12H2,1-5H3/t16-,17+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31+,32-/m0/s1

> <INCHI_KEY>
UYWNZTJHBWJEGR-AHISLVQKSA-N

> <FORMULA>
C32H36O15

> <MOLECULAR_WEIGHT>
660.625

> <EXACT_MASS>
660.205420459

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.508878995050964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20R,24R)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1^{5,12}.0^{1,16}.0^{3,12}.0^{6,11}.0^{11,16}.0^{19,24}]hexacosan-4-yl acetate

> <JCHEM_LOGP>
-0.9021158236666678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.806751017963325

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.682281323964103

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862493598216415

> <JCHEM_POLAR_SURFACE_AREA>
206.71999999999994

> <JCHEM_REFRACTIVITY>
145.92300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20R,24R)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1^{5,12}.0^{1,16}.0^{3,12}.0^{6,11}.0^{11,16}.0^{19,24}]hexacosan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.422 -10.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.573  -8.714   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.976  -8.078   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.321  -7.817   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.472  -6.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.183  -5.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.434  -6.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.330  -5.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.368  -4.225   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.303  -3.522   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.485  -2.738   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.424  -3.958   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.568  -0.816   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.881  -2.319   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.468  -2.144   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.454  -3.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.971  -3.064   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.957  -4.248   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.503  -1.619   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.517  -0.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.049   1.009   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.192   2.289   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.144   3.499   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.590   2.968   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.531   1.429   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.000  -0.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.517   0.752   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.986   0.471   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.440   1.943   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.393   3.072   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.891   2.729   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.847   4.543   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.488   0.077   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.450   1.214   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.902  -1.541   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.570  -1.334   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.181  -2.525   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.922  -0.946   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.345  -0.269   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.468  -1.285   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.937  -0.823   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.119  -2.800   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.632  -3.463   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.992  -3.975   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.417  -4.561   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.752  -5.068   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.804  -6.193   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8   43                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   37   46                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13   36                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   35   44                                             
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   20   15   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   14   36   37                                             
CONECT   36   35   11                                                       
CONECT   37   35    9   38   43                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37    6                                                  
CONECT   44   14   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    5    9   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20R,24R)-18-(Acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1,.0,.0,.0,.0,.0,]hexacosan-4-yl acetic acid	Generator

Chemical Formula

C₃₂H₃₆O₁₅

Average Mass

660.6250 Da

Monoisotopic Mass

660.20542 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@]2(C)C[C@]34O[C@]5(C)O[C@@]6([C@H](O)[C@@]13O)[C@@H]1CC(=O)O[C@@H](C3=COC=C3)[C@]1(C)[C@@H](OC(C)=O)[C@@H](O)[C@]6(O5)[C@@]41COC(=O)C[C@@H]21

InChI Identifier

InChI=1S/C32H36O15/c1-13(33)42-22-20(37)32-28-12-41-18(35)8-16(28)25(3)11-29(28)30(39,24(25)43-14(2)34)23(38)31(32,46-27(5,45-29)47-32)17-9-19(36)44-21(26(17,22)4)15-6-7-40-10-15/h6-7,10,16-17,20-24,37-39H,8-9,11-12H2,1-5H3/t16-,17+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31+,32-/m0/s1

InChI Key

UYWNZTJHBWJEGR-AHISLVQKSA-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
Chukrasia tabularis	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

Mexicanolide
Limonoid skeleton
Prostaglandin skeleton
Eicosanoid
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Ortho ester
1,3-dioxepane
Carboxylic acid orthoester
Delta valerolactone
Delta_valerolactone
Dioxepane
Pyran
Meta-dioxane
Oxane
Fatty acyl
Meta-dioxolane
Cyclic alcohol
Heteroaromatic compound
Furan
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Orthocarboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	-0.9	ChemAxon
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	206.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	145.92 m³·mol⁻¹	ChemAxon
Polarizability	62.51 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163043136

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate (NP0283829)

MOL for NP0283829 ((1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate)

3D MOL for NP0283829 ((1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate)

3D SDF for NP0283829 ((1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate)

3D-SDF for NP0283829 ((1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate)

PDB for NP0283829 ((1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate)

3D PDB for NP0283829 ((1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate)

SMILES for NP0283829 ((1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate)

INCHI for NP0283829 ((1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate)

Structure for NP0283829 ((1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate)

3D Structure for NP0283829 ((1r,2r,3r,4s,5r,6s,11s,12r,14r,16r,17r,18r,19r,20s,24r)-18-(acetyloxy)-20-(furan-3-yl)-2,3,17-trihydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacosan-4-yl acetate)