NP-MRD: Showing NP-Card for (2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate (NP0195405)

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Record Information

Version

2.0

Created at

2022-09-04 13:15:39 UTC

Updated at

2022-09-04 13:15:39 UTC

NP-MRD ID

NP0195405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate

Description

(2R,3R,3aR,4S,4aR,7aS,8S,9R,9aS)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,4a,5,7a,8,9,9a-octahydro-2H-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. (2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate is found in Tetraneuris ivesiana. Based on a literature review very few articles have been published on (2R,3R,3aR,4S,4aR,7aS,8S,9R,9aS)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,4a,5,7a,8,9,9a-octahydro-2H-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042215152D          

 36 39  0  0  1  0            999 V2000
    2.7180    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -0.2860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1575   -0.9472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9481   -1.7452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6424   -2.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -1.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0788   -1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -0.8997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6027   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4121    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -2.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1672   -2.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -1.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8011   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5420   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2536    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 35  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END


  Mrv1652309042215152D          

 36 39  0  0  1  0            999 V2000
    2.7180    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -0.2860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1575   -0.9472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9481   -1.7452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6424   -2.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -1.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0788   -1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -0.8997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6027   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4121    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -2.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1672   -2.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -1.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8011   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5420   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2536    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 35  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0195405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](O[C@@H](O)[C@@]22CCC(CCC=C(C)C)=CC2)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O6/c1-7-18(4)27(33)36-26-23-25(24(32)19(5)21-11-12-22(31)29(21,26)6)35-28(34)30(23)15-13-20(14-16-30)10-8-9-17(2)3/h7,9,11-13,19,21,23-26,28,32,34H,8,10,14-16H2,1-6H3/b18-7-/t19-,21-,23-,24+,25-,26-,28+,29-,30-/m0/s1

> <INCHI_KEY>
POIFFJRCDYNIQD-VLALRVFUSA-N

> <FORMULA>
C30H42O6

> <MOLECULAR_WEIGHT>
498.66

> <EXACT_MASS>
498.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.16997670377484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,3aR,4S,4aR,7aS,8S,9R,9aS)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,4a,5,7a,8,9,9a-octahydro-2H-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
5.548932609333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.916252818491127

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.920412966229566

> <JCHEM_PKA_STRONGEST_BASIC>
-3.26978501985717

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
141.7065

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,3aR,4S,4aR,7aS,8S,9R,9aS)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2H-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.074   4.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.612   4.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.438   3.496   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.977   3.562   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.726   2.131   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.187   2.065   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.552   0.831   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.840  -0.534   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.761  -1.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.370  -3.258   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.666  -4.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.858  -3.114   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.347  -3.505   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.298  -1.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.592  -0.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.424   0.985   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.962   0.912   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.794   2.208   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.332   2.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.164   3.432   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.703   3.359   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.534   4.655   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.409   1.991   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.668  -0.456   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.836  -1.752   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.962  -3.881   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.912  -5.420   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.596  -3.169   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.362  -4.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.302  -1.657   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.878  -1.070   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.997   0.466   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.494   0.827   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.612   2.363   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.300  -0.484   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.073   0.848   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   35                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9   15   25                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25                                                       
CONECT   25   24   14                                                       
CONECT   26   10   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   30    8   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

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Synonyms

Value	Source
(2R,3R,3AR,4S,4ar,7as,8S,9R,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,4a,5,7a,8,9,9a-octahydro-2H-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₀H₄₂O₆

Average Mass

498.6600 Da

Monoisotopic Mass

498.29814 Da

IUPAC Name

Traditional Name

(2R,3R,3aR,4S,4aR,7aS,8S,9R,9aS)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2H-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](O[C@@H](O)[C@@]22CCC(CCC=C(C)C)=CC2)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C

InChI Identifier

InChI=1S/C30H42O6/c1-7-18(4)27(33)36-26-23-25(24(32)19(5)21-11-12-22(31)29(21,26)6)35-28(34)30(23)15-13-20(14-16-30)10-8-9-17(2)3/h7,9,11-13,19,21,23-26,28,32,34H,8,10,14-16H2,1-6H3/b18-7-/t19-,21-,23-,24+,25-,26-,28+,29-,30-/m0/s1

InChI Key

POIFFJRCDYNIQD-VLALRVFUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tetraneuris ivesiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Ketone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	5.55	ChemAxon
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.71 m³·mol⁻¹	ChemAxon
Polarizability	56.17 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

163193261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate (NP0195405)

MOL for NP0195405 ((2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0195405 ((2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0195405 ((2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0195405 ((2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate)

PDB for NP0195405 ((2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0195405 ((2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0195405 ((2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0195405 ((2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate)

Structure for NP0195405 ((2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0195405 ((2r,3r,3ar,4s,4ar,7as,8s,9r,9as)-2,9-dihydroxy-4a,8-dimethyl-4'-(4-methylpent-3-en-1-yl)-5-oxo-3a,4,7a,8,9,9a-hexahydro-2h-spiro[azuleno[6,5-b]furan-3,1'-cyclohexan]-3'-en-4-yl (2z)-2-methylbut-2-enoate)