NP-MRD: Showing NP-Card for (2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate (NP0306934)

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Record Information

Version

2.0

Created at

2022-09-10 23:43:42 UTC

Updated at

2022-09-10 23:43:42 UTC

NP-MRD ID

NP0306934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate

Description

(2R,3S,4aR,6R,8aR)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate is found in Waitzia acuminata. Based on a literature review very few articles have been published on (2R,3S,4aR,6R,8aR)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309112201432D          

 37 38  0  0  1  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END


  Mrv1652309112201432D          

 37 38  0  0  1  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0306934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(COC(C)=O)[C@@H](C[C@@H](O)C(C)=C2CC[C@@](C)(O)C=C)C(C)(C)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,22-25,32,34H,2,12-16H2,1,3-9H3/b17-10-/t22-,23-,24+,25-,28+,29+/m1/s1

> <INCHI_KEY>
WKWBYQWUOKRHBL-JCMJTNOXSA-N

> <FORMULA>
C29H44O8

> <MOLECULAR_WEIGHT>
520.663

> <EXACT_MASS>
520.303618377

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.89150881016711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4aR,6R,8aR)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.480719265666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.488220744788055

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.36550141264748

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9980307376726069

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
140.18419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4aR,6R,8aR)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

> <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       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.206  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   23   32                                                       
CONECT   32   31    8   14   33                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4AR,6R,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₉H₄₄O₈

Average Mass

520.6630 Da

Monoisotopic Mass

520.30362 Da

IUPAC Name

(2R,3S,4aR,6R,8aR)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(2R,3S,4aR,6R,8aR)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(COC(C)=O)[C@@H](C[C@@H](O)C(C)=C2CC[C@@](C)(O)C=C)C(C)(C)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,22-25,32,34H,2,12-16H2,1,3-9H3/b17-10-/t22-,23-,24+,25-,28+,29+/m1/s1

InChI Key

WKWBYQWUOKRHBL-JCMJTNOXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Waitzia acuminata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.48	ChemAxon
pKa (Strongest Acidic)	18.37	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	140.18 m³·mol⁻¹	ChemAxon
Polarizability	56.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

162912008

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,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate (NP0306934)

MOL for NP0306934 ((2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0306934 ((2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0306934 ((2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0306934 ((2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

PDB for NP0306934 ((2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0306934 ((2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0306934 ((2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0306934 ((2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

Structure for NP0306934 ((2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0306934 ((2r,3s,4ar,6r,8ar)-3-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-8-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4,7-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)