NP-MRD: Showing NP-Card for (1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate (NP0145521)

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Record Information

Version

2.0

Created at

2022-09-02 00:44:27 UTC

Updated at

2022-09-02 00:44:27 UTC

NP-MRD ID

NP0145521

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202442D          

 45 51  0  0  1  0            999 V2000
    4.6181    3.8463    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1970    0.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1273   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.0484    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    1.5082    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    1.4739    0.0000 C   0  0  1  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
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   -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  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  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
 43 45  1  0  0  0  0
 24 45  1  0  0  0  0
 34 45  1  0  0  0  0
M  END

     RDKit          3D

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    3.2056    0.6366    1.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
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 25 73  1  0
 25 74  1  0
 26 75  1  1
 29 76  1  6
 32 77  1  0
 32 78  1  0
 32 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  6
 42 87  1  0
 42 88  1  0
 43 89  1  6
 41 86  1  0
 39 85  1  0
 38 84  1  0
M  END


  Mrv1652309022202442D          

 45 51  0  0  1  0            999 V2000
    4.6181    3.8463    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1970    0.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1273   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.0484    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    1.5082    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    1.4739    0.0000 C   0  0  1  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  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  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
 43 45  1  0  0  0  0
 24 45  1  0  0  0  0
 34 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145521

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=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/C34H44O11/c1-15(2)25(39)28-30(5)20-11-21(37)32(7)27(33(20,14-42-28)22(38)12-23(30)43-16(3)35)26(40)29(44-17(4)36)31(6)19(18-8-9-41-13-18)10-24-34(31,32)45-24/h8-9,13,15,19-24,27-29,37-38H,10-12,14H2,1-7H3/t19-,20-,21+,22-,23+,24+,27-,28-,29-,30+,31+,32+,33+,34+/m0/s1

> <INCHI_KEY>
XZVSQEQUTVXEMX-PDMXXUAHSA-N

> <FORMULA>
C34H44O11

> <MOLECULAR_WEIGHT>
628.715

> <EXACT_MASS>
628.288362237

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.50613744755437

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
1.694739123666667

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.555947604576563

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.02057459469557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.839811154859878

> <JCHEM_POLAR_SURFACE_AREA>
162.10000000000005

> <JCHEM_REFRACTIVITY>
154.76059999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.620   7.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.702   5.642   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.074   4.943   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.411   4.803   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.492   3.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.754   2.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.589   1.149   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.101   1.547   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.252  -0.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.704  -0.754   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.094  -0.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.607   1.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.145   1.443   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.844   2.815   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.985   0.152   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.522   0.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.286  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.944   2.751   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.974   3.896   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.224   1.592   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.156   2.425   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.617   2.370   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.800   3.675   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.896   1.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.522   2.503   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.713  -0.296   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.992  -1.656   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.809  -2.962   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.453  -1.712   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.731  -3.072   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.549  -4.378   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.088  -4.322   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.827  -5.738   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.635  -0.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.776  -1.684   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.118  -0.141   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.988  -1.212   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.772  -2.737   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.156  -3.413   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.227  -2.307   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.505  -0.946   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.098   1.384   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.286   2.060   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.780   2.435   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.357   0.954   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12    5   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    9   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   45                                             
CONECT   25   24                                                            
CONECT   26   24    9   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36   45                                             
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   36   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   45                                                       
CONECT   45   44   43   24   34                                             
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₄H₄₄O₁₁

Average Mass

628.7150 Da

Monoisotopic Mass

628.28836 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=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/C34H44O11/c1-15(2)25(39)28-30(5)20-11-21(37)32(7)27(33(20,14-42-28)22(38)12-23(30)43-16(3)35)26(40)29(44-17(4)36)31(6)19(18-8-9-41-13-18)10-24-34(31,32)45-24/h8-9,13,15,19-24,27-29,37-38H,10-12,14H2,1-7H3/t19-,20-,21+,22-,23+,24+,27-,28-,29-,30+,31+,32+,33+,34+/m0/s1

InChI Key

XZVSQEQUTVXEMX-PDMXXUAHSA-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
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Pyran
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Ketone
Ether
Oxirane
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	2.59	ALOGPS
logP	1.69	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.02	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.76 m³·mol⁻¹	ChemAxon
Polarizability	65.51 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162968915

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,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate (NP0145521)

MOL for NP0145521 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate)

3D MOL for NP0145521 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate)

3D SDF for NP0145521 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate)

3D-SDF for NP0145521 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate)

PDB for NP0145521 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate)

3D PDB for NP0145521 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate)

SMILES for NP0145521 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate)

INCHI for NP0145521 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate)

Structure for NP0145521 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate)

3D Structure for NP0145521 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,16r,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-16-(2-methylpropanoyl)-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-4-yl acetate)