NP-MRD: Showing NP-Card for 12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate (NP0144463)

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Record Information

Version

2.0

Created at

2022-09-01 23:26:34 UTC

Updated at

2022-09-01 23:26:34 UTC

NP-MRD ID

NP0144463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

12-(Acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(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). 12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(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. 12-(Acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121513192D          

 49 53  0  0  0  0            999 V2000
    3.2936   -5.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -3.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -3.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -0.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    2.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3157   -0.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7961   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2704   -1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4218   -2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -2.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -2.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.2358    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  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
  7  8  1  0  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
 12 13  1  0  0  0  0
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 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  9 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 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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 20 67  1  6
 21 68  1  6
 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


  Mrv0541 04121513192D          

 49 53  0  0  0  0            999 V2000
    3.2936   -5.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -3.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -3.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -0.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    2.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -0.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157   -0.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -2.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -2.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -3.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -2.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -2.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.2358    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  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
  7  8  1  0  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  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  2  0  0  0  0
 36 41  1  0  0  0  0
 10 42  1  0  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  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OCC12C(CC3C(OC(C)=O)C1(OC3(C)C)C(C)(O)CC(CC(C)=O)C2OC(=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

> <INCHI_KEY>
QRNRKUWRPDOION-UHFFFAOYSA-N

> <FORMULA>
C36H45NO12

> <MOLECULAR_WEIGHT>
683.751

> <EXACT_MASS>
683.294175893

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.79378492081466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3271309813333327

> <ALOGPS_LOGS>
-4.14

> <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>
170.51649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       6.148  -9.727   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258  -8.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.167  -6.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.409  -7.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.468  -5.184   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.662  -6.190   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.831  -3.469   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.784  -1.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.498   0.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.764  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.168  -1.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.903   0.737   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.580   0.944   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.798   0.733   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.845  -0.504   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.113  -0.422   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.528  -2.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.687   1.724   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.336   2.722   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.963   1.842   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.050   3.244   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.278   1.887   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.666   2.979   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.710   4.348   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.209   4.557   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.220   2.881   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.901   1.491   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.420   2.242   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.752   3.231   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.357   3.083   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.778   4.814   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.054   0.199   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.774  -0.218   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.260  -1.154   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.789  -0.662   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.252  -2.879   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.083  -3.882   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.367  -5.395   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.819  -5.906   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      11.988  -4.904   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.705  -3.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.505  -2.714   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.334  -4.246   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.090  -5.985   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.654  -3.750   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.447  -4.707   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.164  -3.854   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.579  -2.371   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.118  -2.307   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   18   32                                             
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13    9   19   23                                             
CONECT   19   18   20                                                       
CONECT   20   19   12   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27    9   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   10   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
12-(Acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0,]dodecan-5-yl pyridine-3-carboxylic acid	Generator
12-(Acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₆H₄₅NO₁₂

Average Mass

683.7510 Da

Monoisotopic Mass

683.29418 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OCC12C(CC3C(OC(C)=O)C1(OC3(C)C)C(C)(O)CC(CC(C)=O)C2OC(=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

InChI Key

QRNRKUWRPDOION-UHFFFAOYSA-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	3.37	ALOGPS
logP	3.33	ChemAxon
logS	-4.1	ALOGPS
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	69.79 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate (NP0144463)

MOL for NP0144463 (12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D MOL for NP0144463 (12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D SDF for NP0144463 (12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D-SDF for NP0144463 (12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

PDB for NP0144463 (12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D PDB for NP0144463 (12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

SMILES for NP0144463 (12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

INCHI for NP0144463 (12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

Structure for NP0144463 (12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D Structure for NP0144463 (12-(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-4-(2-oxopropyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)