NP-MRD: Showing NP-Card for (1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate (NP0240423)

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Record Information

Version

2.0

Created at

2022-09-07 00:14:27 UTC

Updated at

2022-09-07 00:14:27 UTC

NP-MRD ID

NP0240423

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate

Description

(1S,2R,4R,5R,6R,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]Henicosan-16-yl (2R)-2-methylbutanoate 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,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate is found in Melia azedarach. Based on a literature review very few articles have been published on (1S,2R,4R,5R,6R,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]Henicosan-16-yl (2R)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202142D          

 47 53  0  0  1  0            999 V2000
    5.2662    5.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    3.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8828    4.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    2.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    2.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0825    1.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.1288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1273   -0.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1708   -1.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    0.7294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9706    0.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0461   -0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2981    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6889    1.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4891    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    0.5109    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  1  6  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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
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 15 20  1  0  0  0  0
  8 20  1  0  0  0  0
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 33 35  2  0  0  0  0
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 47 46  1  1  0  0  0
 45 47  1  0  0  0  0
 26 47  1  0  0  0  0
 36 47  1  0  0  0  0
M  END

     RDKit          3D

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 39 43  2  0
 43 42  1  0
 42 41  1  0
 41 40  2  0
 20  8  1  0
 47 26  1  0
 40 39  1  0
 22 11  1  0
 47 36  1  0
 28 11  1  0
 47 45  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  1
  4 54  1  0
  4 55  1  0
  4 56  1  0
  8 57  1  6
 10 58  1  0
 10 59  1  0
 12 60  1  6
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  6
 18 65  1  0
 18 66  1  0
 18 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  1
 23 72  1  0
 23 73  1  0
 24 74  1  6
 25 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  1
 31 80  1  6
 34 81  1  0
 34 82  1  0
 34 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  6
 44 91  1  0
 44 92  1  0
 45 93  1  6
 43 90  1  0
 41 89  1  0
 40 88  1  0
M  END


  Mrv1652309072202142D          

 47 53  0  0  1  0            999 V2000
    5.2662    5.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    3.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8828    4.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    2.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    2.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0825    1.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.1288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1273   -0.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1708   -1.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    0.7294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9706    0.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2441    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    1.4739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3430    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.8528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2981    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0356    1.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.5406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8866    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.1585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1385   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.9171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9275   -1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -3.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4155   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5294   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    1.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4891    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    0.5109    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  1  6  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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 47 46  1  1  0  0  0
 45 47  1  0  0  0  0
 26 47  1  0  0  0  0
 36 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240423

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-31(5)21-12-22(38)33(7)27(34(21,15-43-30)23(39)13-24(31)44-17(3)36)26(40)28(45-18(4)37)32(6)20(19-9-10-42-14-19)11-25-35(32,33)47-25/h9-10,14,16,20-25,27-28,30,38-39H,8,11-13,15H2,1-7H3/t16-,20+,21+,22-,23+,24-,25-,27+,28+,30+,31-,32-,33-,34-,35-/m1/s1

> <INCHI_KEY>
BHOJESWIVMSURC-KPIQRBMMSA-N

> <FORMULA>
C35H46O12

> <MOLECULAR_WEIGHT>
658.741

> <EXACT_MASS>
658.298926921

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.39321086000083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5R,6R,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}.0^{8,10}]henicosan-16-yl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
2.1966441386666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.555715909151395

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.972243815554195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8444456451598987

> <JCHEM_POLAR_SURFACE_AREA>
171.33

> <JCHEM_REFRACTIVITY>
160.16199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5R,6R,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}.0^{8,10}]henicosan-16-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.830   9.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.912   8.019   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.620   7.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.248   7.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.702   5.642   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.074   4.943   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.411   4.803   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.492   3.265   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.754   2.863   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.589   1.149   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.252  -0.241   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.704  -0.754   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.786  -2.292   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.094  -0.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.607   1.362   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.145   1.443   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.985   0.152   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.522   0.233   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.286  -1.221   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.944   2.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.974   3.896   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.224   1.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.156   2.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.617   2.370   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.800   3.675   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.896   1.009   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.522   2.503   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.713  -0.296   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.992  -1.656   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.809  -2.962   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.453  -1.712   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.731  -3.072   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.549  -4.378   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.088  -4.322   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.827  -5.738   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.635  -0.407   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.776  -1.684   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.118  -0.141   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.988  -1.212   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.772  -2.737   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.156  -3.413   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.227  -2.307   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.505  -0.946   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.098   1.384   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.286   2.060   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.780   2.435   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.357   0.954   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22   28                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15    8   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   11   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   47                                             
CONECT   27   26                                                            
CONECT   28   26   11   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38   47                                             
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39                                                       
CONECT   44   38   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   47                                                       
CONECT   47   46   45   26   36                                             
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4R,5R,6R,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,21-Bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0,.0,.0,.0,]henicosan-16-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₃₅H₄₆O₁₂

Average Mass

658.7410 Da

Monoisotopic Mass

658.29893 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)C1=COC=C1

InChI Identifier

InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-31(5)21-12-22(38)33(7)27(34(21,15-43-30)23(39)13-24(31)44-17(3)36)26(40)28(45-18(4)37)32(6)20(19-9-10-42-14-19)11-25-35(32,33)47-25/h9-10,14,16,20-25,27-28,30,38-39H,8,11-13,15H2,1-7H3/t16-,20+,21+,22-,23+,24-,25-,27+,28+,30+,31-,32-,33-,34-,35-/m1/s1

InChI Key

BHOJESWIVMSURC-KPIQRBMMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
17-furanylsteroid skeleton
Steroid ester
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Alpha-acyloxy ketone
Fatty acid ester
Fatty acyl
Oxane
Pyran
Cyclic alcohol
Furan
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Ketone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Acetal
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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

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

163007004

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,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate (NP0240423)

MOL for NP0240423 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate)

3D MOL for NP0240423 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate)

3D SDF for NP0240423 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate)

3D-SDF for NP0240423 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate)

PDB for NP0240423 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate)

3D PDB for NP0240423 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate)

SMILES for NP0240423 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate)

INCHI for NP0240423 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate)

Structure for NP0240423 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate)

3D Structure for NP0240423 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16s,19s,21r)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl (2r)-2-methylbutanoate)