NP-MRD: Showing NP-Card for (1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one (NP0324585)

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Record Information

Version

2.0

Created at

2022-09-12 04:45:11 UTC

Updated at

2022-09-12 04:45:11 UTC

NP-MRD ID

NP0324585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one

Description

(1S,2R,5R,7R,9S,10S,11S,16S)-5-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]Octadecan-14-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one is found in Alisma plantago-aquatica. Based on a literature review very few articles have been published on (1S,2R,5R,7R,9S,10S,11S,16S)-5-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]Octadecan-14-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122206452D          

 35 40  0  0  1  0            999 V2000
   -0.2200   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    0.1314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4621    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    0.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5607   -0.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    1.2601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5768    1.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    2.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    0.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8245    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.7659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4832    1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.7335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8030    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    0.6689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4158    0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244   -0.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -0.0289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7111   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    0.0035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8867   -0.6943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2709   -1.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.0681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1025   -0.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  2  1  6  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  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  6  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  1  0  0  0
 11 35  1  0  0  0  0
M  END


  Mrv1652309122206452D          

 35 40  0  0  1  0            999 V2000
   -0.2200   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    0.1314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4621    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    0.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5607   -0.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    1.2601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5768    1.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    2.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    0.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8245    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.7659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4832    1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.7335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8030    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    0.6689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4158    0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244   -0.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -0.0289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7111   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    0.0035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8867   -0.6943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2709   -1.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.0681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1025   -0.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  2  1  6  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  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  6  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  1  0  0  0
 11 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](O)[C@H]1OC1(C)C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](O)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]31C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17(15-18(31)23-25(4,5)34-23)29-14-13-28(8)27(7)12-9-20-24(2,3)21(33)10-11-26(20,6)22(27)19(32)16-30(28,29)35-29/h17-20,22-23,31-32H,9-16H2,1-8H3/t17-,18+,19+,20-,22+,23-,26+,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
YJJJBGRZFBPGPS-BWVDWHOHSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.15274795791544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,7R,9S,10S,11S,16S)-5-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0^{2,7}.0^{5,7}.0^{11,16}]octadecan-14-one

> <JCHEM_LOGP>
4.361205116666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.890623972344876

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.018317848505454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.879681923702983

> <JCHEM_POLAR_SURFACE_AREA>
82.59

> <JCHEM_REFRACTIVITY>
134.202

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,7R,9S,10S,11S,16S)-5-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0^{2,7}.0^{5,7}.0^{11,16}]octadecan-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.411  -1.200   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.122   0.245   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.863   1.429   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.380   1.168   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.913  -0.277   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.365   2.352   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.810   2.885   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.626   3.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.018   5.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.361   4.748   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.640   0.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.539   2.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.969   2.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.954   1.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.635   2.811   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.493   1.369   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.232   2.887   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.315   2.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.854   2.611   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.571   1.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.110   1.188   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.902   2.714   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.576   1.658   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.827  -0.175   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.366  -0.235   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.005  -1.477   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.466  -1.417   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.749  -0.054   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.927  -1.356   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.210   0.006   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.389  -1.296   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.106  -2.659   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.850  -1.236   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.133   0.127   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.058  -0.976   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12   34   35                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   34                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   30                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   20   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   16   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   11   14   35                                             
CONECT   35   34   11                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(1S,2R,5R,7R,9S,10S,11S,16S)-5-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0^{2,7}.0^{5,7}.0^{11,16}]octadecan-14-one

Traditional Name

(1S,2R,5R,7R,9S,10S,11S,16S)-5-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0^{2,7}.0^{5,7}.0^{11,16}]octadecan-14-one

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)[C@H]1OC1(C)C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](O)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]31C)O2

InChI Identifier

InChI=1S/C30H48O5/c1-17(15-18(31)23-25(4,5)34-23)29-14-13-28(8)27(7)12-9-20-24(2,3)21(33)10-11-26(20,6)22(27)19(32)16-30(28,29)35-29/h17-20,22-23,31-32H,9-16H2,1-8H3/t17-,18+,19+,20-,22+,23-,26+,27+,28-,29-,30-/m1/s1

InChI Key

YJJJBGRZFBPGPS-BWVDWHOHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alisma plantago-aquatica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
23-hydroxysteroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
3-oxo-5-beta-steroid
11-hydroxysteroid
11-beta-hydroxysteroid
Steroid
Naphthopyran
Naphthalene
Oxane
Pyran
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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	4.36	ChemAxon
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.2 m³·mol⁻¹	ChemAxon
Polarizability	56.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

163030191

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,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one (NP0324585)

MOL for NP0324585 ((1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one)

3D MOL for NP0324585 ((1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one)

3D SDF for NP0324585 ((1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one)

3D-SDF for NP0324585 ((1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one)

PDB for NP0324585 ((1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one)

3D PDB for NP0324585 ((1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one)

SMILES for NP0324585 ((1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one)

INCHI for NP0324585 ((1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one)

Structure for NP0324585 ((1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one)

3D Structure for NP0324585 ((1s,2r,5r,7r,9s,10s,11s,16s)-5-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-1,2,11,15,15-pentamethyl-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-14-one)