NP-MRD: Showing NP-Card for (1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone (NP0257790)

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Record Information

Version

2.0

Created at

2022-09-07 23:00:53 UTC

Updated at

2022-09-07 23:00:53 UTC

NP-MRD ID

NP0257790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone

Description

(1'S,2'S,3aS,6'S,6aR,9R,9'R,9aR,9bS)-3,5',6,15'-tetramethylidene-3,3a,4,5,6,6a,7,8,9a,9b-decahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]Hexadecan]-13'(16')-ene-2,4',8,14'-tetrone belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. (1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone is found in Nahuatlea hypoleuca. Based on a literature review very few articles have been published on (1'S,2'S,3aS,6'S,6aR,9R,9'R,9aR,9bS)-3,5',6,15'-tetramethylidene-3,3a,4,5,6,6a,7,8,9a,9b-decahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]Hexadecan]-13'(16')-ene-2,4',8,14'-tetrone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082201002D          

 36 42  0  0  1  0            999 V2000
   -2.0920    0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    2.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    2.0065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7708    1.2264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3282    0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.0285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8972    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3224    2.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    3.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    3.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    2.6034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4378    2.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    3.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    0.8569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2258    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    0.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    1.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1832    1.9026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6062    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    2.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4722    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    3.8448    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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  2  1  1  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  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 22 28  1  0  0  0  0
 29 28  1  1  0  0  0
 17 29  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 10 31  1  1  0  0  0
 32 31  1  6  0  0  0
  6 32  1  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
 35 36  2  0  0  0  0
M  END


  Mrv1652309082201002D          

 36 42  0  0  1  0            999 V2000
   -2.0920    0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    2.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    2.0065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7708    1.2264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3282    0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.0285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8972    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3224    2.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    3.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    3.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    2.6034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4378    2.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    3.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    0.8569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2258    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    0.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    1.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1832    1.9026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6062    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    2.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4722    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    3.8448    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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  2  1  1  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  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 22 28  1  0  0  0  0
 29 28  1  1  0  0  0
 17 29  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 10 31  1  1  0  0  0
 32 31  1  6  0  0  0
  6 32  1  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
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0257790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=C1[C@@H]2CC[C@@H]3CC[C@@]4([C@@H]5[C@H]6OC(=O)C(=C)[C@@H]6CCC(=C)[C@@H]5CC4=O)C4=C3[C@H]([C@H]2OC1=O)C(=C)C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O6/c1-12-5-7-18-14(3)29(34)36-27(18)23-19(12)11-20(31)30(23)10-9-16-6-8-17-13(2)28(33)35-26(17)21-15(4)25(32)24(30)22(16)21/h16-19,21,23,26-27H,1-11H2/t16-,17+,18+,19+,21-,23+,26+,27+,30-/m1/s1

> <INCHI_KEY>
ZTOZCSMGEIDJAP-CUGDNNEFSA-N

> <FORMULA>
C30H30O6

> <MOLECULAR_WEIGHT>
486.564

> <EXACT_MASS>
486.204238686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.24869611322228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2'S,3aS,6'S,6aR,9R,9'R,9aR,9bS)-3,5',6,15'-tetramethylidene-3,3a,4,5,6,6a,7,8,9a,9b-decahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone

> <JCHEM_LOGP>
4.344409473000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.684837160482914

> <JCHEM_PKA_STRONGEST_BASIC>
-6.240235161359057

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
130.6267

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2'S,3aS,6'S,6aR,9R,9'R,9aR,9bS)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.905   1.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.979   2.316   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.429   3.788   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.886   4.289   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.168   4.672   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.938   3.745   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.439   2.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.613   0.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.919   0.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.002   1.920   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.541   1.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.718   2.404   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.447   3.920   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.335   5.456   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.027   6.268   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.761   6.037   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.754   4.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.284   5.040   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.785   6.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.379   3.957   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.214   2.426   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.915   1.600   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.888   0.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.118  -0.867   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.416  -0.391   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.915  -1.847   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.532   0.870   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.458   2.101   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.942   3.551   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.998   4.443   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.821   3.449   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.513   4.262   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.881   5.757   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.112   6.934   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.417   5.869   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.230   7.177   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   29   30                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28   17   13                                                  
CONECT   30   13   31   35                                                  
CONECT   31   30   10   32                                                  
CONECT   32   31    6   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   30   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀O₆

Average Mass

486.5640 Da

Monoisotopic Mass

486.20424 Da

IUPAC Name

Traditional Name

(1'S,2'S,3aS,6'S,6aR,9R,9'R,9aR,9bS)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone

CAS Registry Number

Not Available

SMILES

C=C1[C@@H]2CC[C@@H]3CC[C@@]4([C@@H]5[C@H]6OC(=O)C(=C)[C@@H]6CCC(=C)[C@@H]5CC4=O)C4=C3[C@H]([C@H]2OC1=O)C(=C)C4=O

InChI Identifier

InChI=1S/C30H30O6/c1-12-5-7-18-14(3)29(34)36-27(18)23-19(12)11-20(31)30(23)10-9-16-6-8-17-13(2)28(33)35-26(17)21-15(4)25(32)24(30)22(16)21/h16-19,21,23,26-27H,1-11H2/t16-,17+,18+,19+,21-,23+,26+,27+,30-/m1/s1

InChI Key

ZTOZCSMGEIDJAP-CUGDNNEFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gochnatia hypoleuca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Guaianolide-skeleton
Terpene lactone
Guaiane sesquiterpenoid
Sesquiterpenoid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	4.34	ChemAxon
pKa (Strongest Acidic)	19.68	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.63 m³·mol⁻¹	ChemAxon
Polarizability	52.25 Å³	ChemAxon
Number of Rings	7	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

162950449

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone (NP0257790)

MOL for NP0257790 ((1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone)

3D MOL for NP0257790 ((1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone)

3D SDF for NP0257790 ((1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone)

3D-SDF for NP0257790 ((1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone)

PDB for NP0257790 ((1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone)

3D PDB for NP0257790 ((1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone)

SMILES for NP0257790 ((1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone)

INCHI for NP0257790 ((1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone)

Structure for NP0257790 ((1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone)

3D Structure for NP0257790 ((1's,2's,3as,6's,6ar,9r,9'r,9ar,9bs)-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone)