NP-MRD: Showing NP-Card for 4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate (NP0284257)

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Record Information

Version

2.0

Created at

2022-09-09 11:52:41 UTC

Updated at

2022-09-09 11:52:41 UTC

NP-MRD ID

NP0284257

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate

Description

4,8,9-Tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-2-yl acetate belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. 4,8,9-Tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191513582D          

 39 41  0  0  0  0            999 V2000
   -1.6812   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    1.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    0.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -1.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -2.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -2.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -2.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -4.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -3.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -2.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -2.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.7554    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  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  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  2  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END


  Mrv1533004191513582D          

 39 41  0  0  0  0            999 V2000
   -1.6812   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    1.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    0.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -1.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -2.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -2.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -2.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -4.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -3.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -2.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -2.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.7554    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  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  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  2  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2(C(OC(C)=O)C3C(=C)C(O)CC(OC(C)=O)C3(C)C(OC(C)=O)C(O)C2=C1C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O11/c1-12-18(33)10-20(37-15(4)30)27(9)22(12)24(38-16(5)31)28(26(7,8)35)11-19(36-14(3)29)13(2)21(28)23(34)25(27)39-17(6)32/h18-20,22-25,33-35H,1,10-11H2,2-9H3

> <INCHI_KEY>
KKYDBSIOPKKLQL-UHFFFAOYSA-N

> <FORMULA>
C28H40O11

> <MOLECULAR_WEIGHT>
552.617

> <EXACT_MASS>
552.257062108

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.305776530814754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-2-yl acetate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.8434490346666647

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.340080666589731

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.453799287384808

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9525932378126996

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
135.11040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -3.138  -1.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.641  -2.274   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.203  -3.751   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.581  -1.157   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.917  -1.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.088  -0.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.401  -1.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.796  -0.668   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.813   0.872   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.155   1.627   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.172   3.167   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.480   0.842   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.176  -1.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.316  -0.317   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.937   1.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.783  -0.787   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.923   0.247   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.108  -2.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.968  -3.327   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.294  -4.832   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.760  -5.303   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.901  -4.268   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.086  -6.808   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.501  -2.857   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.939  -4.333   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.528  -4.050   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.181  -5.445   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.299  -6.708   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.951  -8.102   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.765  -6.575   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.988  -4.033   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.304  -5.413   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.041  -2.818   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.506  -2.939   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.702  -4.252   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.487   0.217   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.950   0.303   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.573   1.754   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.461   1.410   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33   36                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   24                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   13   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    7   34                                                  
CONECT   34   33    5   35                                                  
CONECT   35   34                                                            
CONECT   36    7   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Value	Source
4,8,9-Tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,3ah,4H,4ah,5H,6H,7H,8H,8ah,9H,10H-cyclohexa[F]azulen-2-yl acetic acid	Generator

Chemical Formula

C₂₈H₄₀O₁₁

Average Mass

552.6170 Da

Monoisotopic Mass

552.25706 Da

IUPAC Name

4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-2-yl acetate

Traditional Name

4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2(C(OC(C)=O)C3C(=C)C(O)CC(OC(C)=O)C3(C)C(OC(C)=O)C(O)C2=C1C)C(C)(C)O

InChI Identifier

InChI=1S/C28H40O11/c1-12-18(33)10-20(37-15(4)30)27(9)22(12)24(38-16(5)31)28(26(7,8)35)11-19(36-14(3)29)13(2)21(28)23(34)25(27)39-17(6)32/h18-20,22-25,33-35H,1,10-11H2,2-9H3

InChI Key

KKYDBSIOPKKLQL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

11(15->1)-abeotaxane diterpenoid
Tetracarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.22	ALOGPS
logP	-0.84	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.11 m³·mol⁻¹	ChemAxon
Polarizability	56.31 Å³	ChemAxon
Number of Rings	3	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

78385528

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate (NP0284257)

MOL for NP0284257 (4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate)

3D MOL for NP0284257 (4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate)

3D SDF for NP0284257 (4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate)

3D-SDF for NP0284257 (4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate)

PDB for NP0284257 (4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate)

3D PDB for NP0284257 (4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate)

SMILES for NP0284257 (4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate)

INCHI for NP0284257 (4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate)

Structure for NP0284257 (4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate)

3D Structure for NP0284257 (4,8,9-tris(acetyloxy)-6,10-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-2-yl acetate)