NP-MRD: Showing NP-Card for 1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one (NP0224300)

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Record Information

Version

2.0

Created at

2022-09-06 02:37:38 UTC

Updated at

2022-09-06 02:37:38 UTC

NP-MRD ID

NP0224300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one

Description

1,14,15-Trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]Icosan-5-one belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one is found in Kadsura ananosma and Schisandra propinqua. 1,14,15-Trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]Icosan-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004181503432D          

 38 43  0  0  0  0            999 V2000
    5.5459    2.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    0.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    3.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178    0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -1.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -0.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    2.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    1.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504    1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 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
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 12 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1533004181503432D          

 38 43  0  0  0  0            999 V2000
    5.5459    2.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    0.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    3.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178    0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -1.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -0.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    2.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    1.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504    1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 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
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 12 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C1OC(=O)C(C)=C1)C1CC(O)C2(O)C3CCC4C(C)(C)OC5CC(=O)OC45CC3(O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O9/c1-14-10-17(36-24(14)33)23(32)15(2)16-11-20(30)29(35)19-7-6-18-25(3,4)37-21-12-22(31)38-28(18,21)13-27(19,34)9-8-26(16,29)5/h10,15-21,23,30,32,34-35H,6-9,11-13H2,1-5H3

> <INCHI_KEY>
LGYLRQGGJPTPQG-UHFFFAOYSA-N

> <FORMULA>
C29H42O9

> <MOLECULAR_WEIGHT>
534.646

> <EXACT_MASS>
534.282882932

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.900623991601705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.118610065666667

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.06545763299319

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.316085576005833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0806017601738933

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
134.61499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      10.352   4.061   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.575   2.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.006   1.968   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.229   0.444   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.214   2.922   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.152   4.461   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.596   4.996   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.013   6.478   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.551   3.787   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.697   2.506   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.090   3.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.367   1.582   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.429   0.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.984  -0.491   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.568  -1.974   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.030   0.717   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.314  -0.646   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.493   0.816   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.839  -0.578   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.342  -0.936   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.128   0.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.668  -0.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.309  -1.880   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.658  -1.264   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.250   0.756   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.642   2.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.626   3.552   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.086   4.043   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.546   5.512   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.788   2.838   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.112   1.551   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.305   2.524   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.810   2.197   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.233   3.624   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.665   3.478   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.201   3.379   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.884   1.999   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.867   3.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9                                                            
CONECT   12    2   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   37                                             
CONECT   17   16                                                            
CONECT   18   16   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   21   26   32                                             
CONECT   32   31   33                                                       
CONECT   33   32   18   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   12   16   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₉

Average Mass

534.6460 Da

Monoisotopic Mass

534.28288 Da

IUPAC Name

1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one

Traditional Name

1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one

CAS Registry Number

Not Available

SMILES

CC(C(O)C1OC(=O)C(C)=C1)C1CC(O)C2(O)C3CCC4C(C)(C)OC5CC(=O)OC45CC3(O)CCC12C

InChI Identifier

InChI=1S/C29H42O9/c1-14-10-17(36-24(14)33)23(32)15(2)16-11-20(30)29(35)19-7-6-18-25(3,4)37-21-12-22(31)38-28(18,21)13-27(19,34)9-8-26(16,29)5/h10,15-21,23,30,32,34-35H,6-9,11-13H2,1-5H3

InChI Key

LGYLRQGGJPTPQG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura ananosma	LOTUS Database	35616633
Schisandra propinqua	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Polyol
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
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	1.29	ALOGPS
logP	1.12	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.62 m³·mol⁻¹	ChemAxon
Polarizability	57.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one (NP0224300)

MOL for NP0224300 (1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one)

3D MOL for NP0224300 (1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one)

3D SDF for NP0224300 (1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one)

3D-SDF for NP0224300 (1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one)

PDB for NP0224300 (1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one)

3D PDB for NP0224300 (1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one)

SMILES for NP0224300 (1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one)

INCHI for NP0224300 (1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one)

Structure for NP0224300 (1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one)

3D Structure for NP0224300 (1,14,15-trihydroxy-17-[1-hydroxy-1-(4-methyl-5-oxo-2h-furan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁸]icosan-5-one)