NP-MRD: Showing NP-Card for (1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate (NP0300339)

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Record Information

Version

2.0

Created at

2022-09-10 12:41:13 UTC

Updated at

2022-09-10 12:41:13 UTC

NP-MRD ID

NP0300339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

Description

(1S,2S,4R,5S,6R,7S,9R,12R)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). (1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate is found in Celastrus angulatus. Based on a literature review very few articles have been published on (1S,2S,4R,5S,6R,7S,9R,12R)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102214412D          

 49 53  0  0  1  0            999 V2000
    3.2340   -5.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328   -3.7938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7277   -4.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -3.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8271   -1.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -3.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -1.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2713   -0.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -1.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7071    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9585    1.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5360    1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7742   -2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   -2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647   -2.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346   -1.9540    0.0000 C   0  0  0  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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
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 12 14  1  0  0  0  0
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 14 18  2  0  0  0  0
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  9 26  1  0  0  0  0
 26 27  1  1  0  0  0
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 28 29  1  0  0  0  0
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 31 32  1  6  0  0  0
 31 33  1  1  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  6  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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    4.5250    3.7414    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    3.2122   -0.2680 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2725   -0.7361    0.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0828   -3.3020   -0.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3579   -1.9296   -1.4303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6159   -2.0584   -2.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.8646   -3.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40  9  1  0
 28 20  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  6
  4 56  1  0
  4 57  1  0
  4 58  1  0
  8 59  1  0
  8 60  1  0
 10 61  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  6
 21 68  1  1
 24 69  1  0
 24 70  1  0
 24 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  6
 36 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 40 90  1  1
 45 91  1  0
 46 92  1  0
 47 93  1  0
 49 94  1  0
 18 64  1  0
 16 63  1  0
 15 62  1  0
M  END


  Mrv1652309102214412D          

 49 53  0  0  1  0            999 V2000
    3.2340   -5.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328   -3.7938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7277   -4.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -3.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8271   -1.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -3.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -1.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2713   -0.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -1.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7071    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4443    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    2.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8867    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    2.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5238   -0.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561   -0.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742   -2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   -2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647   -2.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346   -1.9540    0.0000 C   0  0  0  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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 10 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](CC(C)=O)[C@@H]2OC(=O)C1=CC=CN=C1)OC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H45NO12/c1-8-20(2)30(40)45-19-35-27(47-32(42)24-11-13-44-18-24)15-26-29(46-22(4)39)36(35,49-33(26,5)6)34(7,43)16-25(14-21(3)38)28(35)48-31(41)23-10-9-12-37-17-23/h9-13,17-18,20,25-29,43H,8,14-16,19H2,1-7H3/t20-,25+,26-,27+,28+,29-,34+,35-,36+/m1/s1

> <INCHI_KEY>
QRNRKUWRPDOION-CGAVACIZSA-N

> <FORMULA>
C36H45NO12

> <MOLECULAR_WEIGHT>
683.751

> <EXACT_MASS>
683.294175893

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.0644757337558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,5S,6R,7S,9R,12R)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
3.3271309813333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.63549639198978

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.744970618820737

> <JCHEM_PKA_STRONGEST_BASIC>
3.240748380188141

> <JCHEM_POLAR_SURFACE_AREA>
177.76

> <JCHEM_REFRACTIVITY>
170.51649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,5S,6R,7S,9R,12R)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.037  -9.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.088  -8.321   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.915  -7.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.225  -7.707   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.882  -5.373   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.432  -5.848   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.787  -3.681   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.151  -1.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.277   0.223   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.501  -1.201   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.277  -3.089   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.042  -4.655   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.755  -6.346   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.486  -4.076   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.380  -5.147   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.019  -4.426   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.284  -2.909   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.959  -2.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.906  -1.128   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.147   0.302   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.378   0.933   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.240  -0.206   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.522  -1.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.844  -0.998   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.392  -2.927   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.508   1.680   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.187   2.716   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.788   1.877   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.785   3.189   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.147   1.683   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.522   2.906   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.563   4.256   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.054   4.475   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.714   1.353   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.122   2.289   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.334   3.446   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.943   3.386   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.470   5.042   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.829   0.086   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.444  -0.424   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.045  -0.853   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.491  -0.164   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.499  -2.408   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.029  -2.580   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.645  -3.991   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.731  -5.231   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      10.201  -5.059   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       9.585  -3.647   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                                                       
CONECT    9    8   10   26   40                                             
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   10   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21    9   27   31                                             
CONECT   27   26   28                                                       
CONECT   28   27   20   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35    9   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,4R,5S,6R,7S,9R,12R)-12-(Acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0,]dodecan-5-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₆H₄₅NO₁₂

Average Mass

683.7510 Da

Monoisotopic Mass

683.29418 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](CC(C)=O)[C@@H]2OC(=O)C1=CC=CN=C1)OC(=O)C1=COC=C1

InChI Identifier

InChI=1S/C36H45NO12/c1-8-20(2)30(40)45-19-35-27(47-32(42)24-11-13-44-18-24)15-26-29(46-22(4)39)36(35,49-33(26,5)6)34(7,43)16-25(14-21(3)38)28(35)48-31(41)23-10-9-12-37-17-23/h9-13,17-18,20,25-29,43H,8,14-16,19H2,1-7H3/t20-,25+,26-,27+,28+,29-,34+,35-,36+/m1/s1

InChI Key

QRNRKUWRPDOION-CGAVACIZSA-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
Celastrus angulatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Tetracarboxylic acid or derivatives
Furoic acid ester
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Fatty acid ester
Oxepane
Pyridine
Fatty acyl
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Ketone
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
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
logP	3.33	ChemAxon
pKa (Strongest Acidic)	13.74	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	177.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	170.52 m³·mol⁻¹	ChemAxon
Polarizability	69.06 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

163189182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate (NP0300339)

MOL for NP0300339 ((1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D MOL for NP0300339 ((1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D SDF for NP0300339 ((1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D-SDF for NP0300339 ((1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

PDB for NP0300339 ((1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D PDB for NP0300339 ((1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

SMILES for NP0300339 ((1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

INCHI for NP0300339 ((1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

Structure for NP0300339 ((1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D Structure for NP0300339 ((1s,2s,4r,5s,6r,7s,9r,12r)-12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)