NP-MRD: Showing NP-Card for 5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one (NP0296620)

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Record Information

Version

2.0

Created at

2022-09-10 06:18:45 UTC

Updated at

2022-09-10 06:18:46 UTC

NP-MRD ID

NP0296620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one

Description

5-Hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icosa-1(20),11-dien-8-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one is found in Holothuria nobilis. 5-Hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icosa-1(20),11-dien-8-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231522312D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004231522312D          

 43 48  0  0  0  0            999 V2000
   -0.7686    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -0.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898   -0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863   -1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606   -2.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6452   -2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -2.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298   -1.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -1.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    2.7035    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 37  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC=CC1(C)OC(=O)C23CC=C4C(=CCC5C(C)(C)C(CCC45C)OC4OCC(O)C(O)C4O)C2(C)CCC13O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O8/c1-20(2)9-8-14-33(7)35(40)18-17-32(6)22-10-11-24-30(3,4)25(42-28-27(38)26(37)23(36)19-41-28)13-15-31(24,5)21(22)12-16-34(32,35)29(39)43-33/h8-10,12,14,23-28,36-38,40H,11,13,15-19H2,1-7H3

> <INCHI_KEY>
RRNRWUCOEWARPX-UHFFFAOYSA-N

> <FORMULA>
C35H50O8

> <MOLECULAR_WEIGHT>
598.777

> <EXACT_MASS>
598.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.31480317941893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
3.6137538876666655

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.910202018058975

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.171499354217513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668595

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
164.27890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.435   5.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.272   4.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.566   3.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.596   2.023   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.302   0.511   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.465  -0.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.339  -1.549   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.348   0.763   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.821   0.313   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.051   1.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.848  -1.227   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.449   0.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.978   0.378   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.905  -0.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.303  -2.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.230  -3.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.759  -3.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.360  -1.894   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.889  -1.706   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.808  -3.244   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.389  -2.052   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.490  -0.288   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.563   0.942   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.035   0.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.433  -0.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.506   0.566   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.019  -0.100   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.946  -1.330   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.474  -1.142   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.401  -2.372   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.800  -3.790   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.726  -5.019   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.271  -3.978   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.669  -5.395   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.344  -2.748   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.816  -2.936   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.775  -2.457   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.568  -3.777   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.892  -3.719   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.419  -3.268   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.392  -1.729   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.936  -2.230   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.184   5.047   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   41                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   37   41                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   14   18   26                                             
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35                                                            
CONECT   37   15   11   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    6   11   42                                             
CONECT   42   41                                                            
CONECT   43    2                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₈

Average Mass

598.7770 Da

Monoisotopic Mass

598.35057 Da

IUPAC Name

5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one

Traditional Name

5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one

CAS Registry Number

Not Available

SMILES

CC(C)=CC=CC1(C)OC(=O)C23CC=C4C(=CCC5C(C)(C)C(CCC45C)OC4OCC(O)C(O)C4O)C2(C)CCC13O

InChI Identifier

InChI=1S/C35H50O8/c1-20(2)9-8-14-33(7)35(40)18-17-32(6)22-10-11-24-30(3,4)25(42-28-27(38)26(37)23(36)19-41-28)13-15-31(24,5)21(22)12-16-34(32,35)29(39)43-33/h8-10,12,14,23-28,36-38,40H,11,13,15-19H2,1-7H3

InChI Key

RRNRWUCOEWARPX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Holothuria nobilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
Hydroxysteroid
17-hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Gamma butyrolactone
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	4.67	ALOGPS
logP	3.61	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	164.28 m³·mol⁻¹	ChemAxon
Polarizability	67.31 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

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References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one (NP0296620)

MOL for NP0296620 (5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

3D MOL for NP0296620 (5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

3D SDF for NP0296620 (5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

3D-SDF for NP0296620 (5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

PDB for NP0296620 (5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

3D PDB for NP0296620 (5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

SMILES for NP0296620 (5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

INCHI for NP0296620 (5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

Structure for NP0296620 (5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)

3D Structure for NP0296620 (5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpenta-1,3-dien-1-yl)-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosa-1(20),11-dien-8-one)