NP-MRD: Showing NP-Card for (2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one (NP0320052)

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Record Information

Version

2.0

Created at

2022-09-11 21:25:21 UTC

Updated at

2022-09-11 21:25:21 UTC

NP-MRD ID

NP0320052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one

Description

(2R,3S,6R,7S,9S,10S,12S)-7-hydroxy-3-[(1R,2E)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1S,2R,6R)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]Hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]Tetradec-1(14)-en-4-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one is found in Acremonium rutilum. Based on a literature review very few articles have been published on (2R,3S,6R,7S,9S,10S,12S)-7-hydroxy-3-[(1R,2E)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1S,2R,6R)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]Hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]Tetradec-1(14)-en-4-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309112223252D          

 34 39  0  0  1  0            999 V2000
   -3.0518    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    0.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4092    1.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -0.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9294   -0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183   -1.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3153   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -2.0819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7383   -2.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.2172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2193   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    0.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -0.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5130    0.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0138    0.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.9075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7283    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -0.5101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6930   -1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -1.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5991   -0.6643    0.0000 C   0  0  1  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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 22 32  1  0  0  0  0
 33 32  1  1  0  0  0
 18 33  1  0  0  0  0
 22 33  1  0  0  0  0
 34 19  1  6  0  0  0
  9 34  1  0  0  0  0
 13 34  1  0  0  0  0
M  END


  Mrv1652309112223252D          

 34 39  0  0  1  0            999 V2000
   -3.0518    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    0.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4092    1.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -0.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9294   -0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183   -1.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3153   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -2.0819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7383   -2.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.2172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2193   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    0.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -0.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5130    0.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0138    0.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.9075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7283    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -0.5101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6930   -1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -1.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5991   -0.6643    0.0000 C   0  0  1  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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 22 32  1  0  0  0  0
 33 32  1  1  0  0  0
 18 33  1  0  0  0  0
 22 33  1  0  0  0  0
 34 19  1  6  0  0  0
  9 34  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C(/C)[C@H](O)[C@@H]1[C@@H]2C3=CO[C@]4(O[C@H]4[C@H]3C[C@H](O)[C@]2(C)OC1=O)[C@@]12O[C@]1(C)CC=C[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O8/c1-5-6-8-13(2)20(29)18-19-15-12-31-26(25-16(27)9-7-10-23(25,3)34-25)21(32-26)14(15)11-17(28)24(19,4)33-22(18)30/h7-9,12,14,16-21,27-29H,5-6,10-11H2,1-4H3/b13-8+/t14-,16+,17-,18-,19-,20-,21-,23+,24-,25-,26+/m0/s1

> <INCHI_KEY>
AIDBYRCMBCUHKZ-JSPMFCFASA-N

> <FORMULA>
C26H34O8

> <MOLECULAR_WEIGHT>
474.55

> <EXACT_MASS>
474.225368055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.189109124894955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,6R,7S,9S,10S,12S)-7-hydroxy-3-[(1R,2E)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1S,2R,6R)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0^{2,6}.0^{10,12}]tetradec-1(14)-en-4-one

> <JCHEM_LOGP>
1.6420101906666678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.81884592117234

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.195508730206384

> <JCHEM_PKA_STRONGEST_BASIC>
-3.199192519391163

> <JCHEM_POLAR_SURFACE_AREA>
121.28000000000002

> <JCHEM_REFRACTIVITY>
121.6543

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R,7S,9S,10S,12S)-7-hydroxy-3-[(1R,2E)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1S,2R,6R)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0^{2,6}.0^{10,12}]tetradec-1(14)-en-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.697   7.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.431   6.126   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.559   4.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.294   3.713   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.422   2.178   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.815   1.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.157   1.300   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.764   1.957   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.285  -0.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.601  -1.033   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.022  -0.437   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.249  -2.532   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.714  -2.660   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.455  -4.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.782  -3.886   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.378  -5.306   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.745  -3.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.341  -2.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.409  -1.046   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.005   0.374   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.533   0.568   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.465  -0.658   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.691   0.274   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.759   1.500   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.287   1.694   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.093   3.222   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.815   1.888   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.746   0.662   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.151  -0.758   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.623  -0.952   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.027  -2.372   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.397  -1.884   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.869  -2.078   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.118  -1.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   34                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   34                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   32   33                                             
CONECT   23   22   24   25   30                                             
CONECT   24   23   25                                                       
CONECT   25   24   23   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   23   31                                                  
CONECT   31   30                                                            
CONECT   32   22   33                                                       
CONECT   33   32   18   22                                                  
CONECT   34   19    9   13                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₈

Average Mass

474.5500 Da

Monoisotopic Mass

474.22537 Da

IUPAC Name

(2R,3S,6R,7S,9S,10S,12S)-7-hydroxy-3-[(1R,2E)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1S,2R,6R)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0^{2,6}.0^{10,12}]tetradec-1(14)-en-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC\C=C(/C)[C@H](O)[C@@H]1[C@@H]2C3=CO[C@]4(O[C@H]4[C@H]3C[C@H](O)[C@]2(C)OC1=O)[C@@]12O[C@]1(C)CC=C[C@H]2O

InChI Identifier

InChI=1S/C26H34O8/c1-5-6-8-13(2)20(29)18-19-15-12-31-26(25-16(27)9-7-10-23(25,3)34-25)21(32-26)14(15)11-17(28)24(19,4)33-22(18)30/h7-9,12,14,16-21,27-29H,5-6,10-11H2,1-4H3/b13-8+/t14-,16+,17-,18-,19-,20-,21-,23+,24-,25-,26+/m0/s1

InChI Key

AIDBYRCMBCUHKZ-JSPMFCFASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acremonium rutilum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.64	ChemAxon
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.65 m³·mol⁻¹	ChemAxon
Polarizability	49.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163020243

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one (NP0320052)

MOL for NP0320052 ((2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one)

3D MOL for NP0320052 ((2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one)

3D SDF for NP0320052 ((2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one)

3D-SDF for NP0320052 ((2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one)

PDB for NP0320052 ((2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one)

3D PDB for NP0320052 ((2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one)

SMILES for NP0320052 ((2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one)

INCHI for NP0320052 ((2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one)

Structure for NP0320052 ((2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one)

3D Structure for NP0320052 ((2r,3s,6r,7s,9s,10s,12s)-7-hydroxy-3-[(1r,2e)-1-hydroxy-2-methylhex-2-en-1-yl]-12-[(1s,2r,6r)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.0²,⁶.0¹⁰,¹²]tetradec-1(14)-en-4-one)