NP-MRD: Showing NP-Card for (4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate (NP0171306)

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Record Information

Version

2.0

Created at

2022-09-03 07:45:57 UTC

Updated at

2022-09-03 07:45:57 UTC

NP-MRD ID

NP0171306

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate

Description

Swietephragmin A 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. (4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate is found in Swietenia mahagoni. Based on a literature review very few articles have been published on Swietephragmin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032209452D          

 51 58  0  0  1  0            999 V2000
   -1.5845    2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    2.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.1014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1604   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    1.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    0.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5790    0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.2869    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  2  0  0  0  0
  3  4  1  0  0  0  0
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  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
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  9 14  1  0  0  0  0
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 28 32  2  0  0  0  0
 27 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 16 38  1  0  0  0  0
 37 39  1  0  0  0  0
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  8 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  9 50  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END

     RDKit          3D

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 41 47  1  0
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 28 29  2  0
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 27 26  2  0
 37 26  1  1
 37 38  1  0
 38 16  1  0
 16 15  1  0
 15 14  1  0
 14  9  1  0
  9 10  1  6
 10 11  1  0
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  9  8  1  0
  8  7  1  0
  7  5  1  0
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  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
 16 20  1  0
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 17 18  1  0
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 31 32  1  0
 32 36  2  0
 36 35  1  0
 35 34  1  0
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 39 41  1  0
 37 21  1  0
 14 37  1  0
 33 32  1  0
  8 47  1  0
  9 50  1  0
 21 20  1  6
 26 24  1  0
 46 89  1  0
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 42 87  1  0
 42 88  1  0
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 49 96  1  0
 51 97  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 22 71  1  0
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 23 73  1  0
 23 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 31 79  1  1
 27 78  1  0
 14 63  1  1
 12 60  1  0
 12 61  1  0
 12 62  1  0
  8 59  1  6
  4 56  1  0
  4 57  1  0
  4 58  1  0
  2 55  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 17 64  1  0
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 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 36 82  1  0
 34 81  1  0
 33 80  1  0
M  END


  Mrv1652309032209452D          

 51 58  0  0  1  0            999 V2000
   -1.5845    2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    2.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.1014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1604   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    1.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    0.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5790    0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919    0.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -0.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -1.2317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4233   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844   -2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -3.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -1.2985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5403   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -1.4271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6529   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -1.6716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2405   -2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -1.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -3.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -0.7235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1894   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -0.8160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8187   -0.6406    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  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
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  2  0  0  0  0
 27 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 16 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  9 50  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0171306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)C14CC[C@@]5(C)[C@@H](OC(=O)C=C5C11OC(O[C@@H]1C3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)(O4)C(C)C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O13/c1-10-20(4)28(42)47-29-32(7)18-34(43)33(8,23(32)15-25(40)44-9)35-13-12-31(6)24(16-26(41)46-27(31)22-11-14-45-17-22)36(35)30(37(29,34)48-21(5)39)49-38(50-35,51-36)19(2)3/h10-11,14,16-17,19,23,27,29-30,43H,12-13,15,18H2,1-9H3/b20-10+/t23-,27-,29-,30-,31+,32+,33+,34+,35?,36?,37?,38?/m0/s1

> <INCHI_KEY>
HVBVLFPWEDYRDF-NKAQYCBQSA-N

> <FORMULA>
C38H46O13

> <MOLECULAR_WEIGHT>
710.773

> <EXACT_MASS>
710.293841541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.69222099749743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,14S,16R,18R,19S,20R,22S)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-22-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.797095876333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.043166312834707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862748399414024

> <JCHEM_POLAR_SURFACE_AREA>
166.26

> <JCHEM_REFRACTIVITY>
174.56740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,14S,16R,18R,19S,20R,22S)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-22-yl (2E)-2-methylbut-2-enoate

> <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      -2.958   4.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.179   2.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.639   2.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.122   4.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.139   1.508   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.622   0.170   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.679   1.518   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.458   0.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.033  -0.060   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.989   1.480   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.300   2.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.256   3.827   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.827   2.492   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.679   0.298   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.681   1.520   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.895   0.536   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.298   1.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.838   1.179   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.450   2.703   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.455  -0.284   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.784  -0.895   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.704  -1.157   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.364   0.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.899   0.359   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.558   1.751   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.774  -0.907   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.115  -2.299   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.990  -3.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.530  -3.602   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.971  -5.078   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.704  -5.953   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.480  -5.019   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.580  -2.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.342  -3.762   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.709  -3.652   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.136  -3.634   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.334  -2.224   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.811  -1.589   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.562  -2.664   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.952  -4.154   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.903  -3.120   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.316  -4.544   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.789  -4.748   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.150  -3.528   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.202  -6.171   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.324  -6.375   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.888  -1.351   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.354  -1.478   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.126  -2.417   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.757  -1.523   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.262  -1.196   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   47                                                  
CONECT    9    8   10   14   50                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20   38                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   14   22   37                                             
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   27   22   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   21   38   39                                             
CONECT   38   37   16                                                       
CONECT   39   37   40   41   50                                             
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   41    8   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49    9   39   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆O₁₃

Average Mass

710.7730 Da

Monoisotopic Mass

710.29384 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)C14CC[C@@]5(C)[C@@H](OC(=O)C=C5C11OC(O[C@@H]1C3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)(O4)C(C)C)C1=COC=C1

InChI Identifier

InChI=1S/C38H46O13/c1-10-20(4)28(42)47-29-32(7)18-34(43)33(8,23(32)15-25(40)44-9)35-13-12-31(6)24(16-26(41)46-27(31)22-11-14-45-17-22)36(35)30(37(29,34)48-21(5)39)49-38(50-35,51-36)19(2)3/h10-11,14,16-17,19,23,27,29-30,43H,12-13,15,18H2,1-9H3/b20-10+/t23-,27-,29-,30-,31+,32+,33+,34+,35?,36?,37?,38?/m0/s1

InChI Key

HVBVLFPWEDYRDF-NKAQYCBQSA-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

Mexicanolide
Limonoid skeleton
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Ortho ester
Fatty acid ester
Dihydropyranone
Carboxylic acid orthoester
Fatty acyl
Pyran
Meta-dioxane
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Furan
Cyclic alcohol
Meta-dioxolane
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034897

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

101396719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0171306 ((4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate)

3D MOL for NP0171306 ((4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate)

3D SDF for NP0171306 ((4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate)

3D-SDF for NP0171306 ((4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate)

PDB for NP0171306 ((4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate)

3D PDB for NP0171306 ((4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate)

SMILES for NP0171306 ((4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate)

INCHI for NP0171306 ((4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate)

Structure for NP0171306 ((4r,5r,14s,16r,18r,19s,20r,22s)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-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 (2e)-2-methylbut-2-enoate)