NP-MRD: Showing NP-Card for Avenestergenin A1 (NP0335116)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-10 23:57:31 UTC

Updated at

2024-09-10 23:57:32 UTC

NP-MRD ID

NP0335116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Avenestergenin A1

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302292D          

 46 51  0  0  0  0            999 V2000
    5.9669    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -2.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    3.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -1.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690   -0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 22 10  2  0  0  0  0
 23 17  1  0  0  0  0
 24 11  2  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 13  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 17  1  0  0  0  0
 33 20  1  0  0  0  0
 33 30  1  0  0  0  0
 34  2  1  0  0  0  0
 34 14  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35  3  1  0  0  0  0
 35 19  1  0  0  0  0
 35 23  1  0  0  0  0
 35 29  1  0  0  0  0
 36  4  1  0  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37  5  1  0  0  0  0
 37 15  1  0  0  0  0
 37 27  1  0  0  0  0
 38  6  1  0  0  0  0
 38 18  1  0  0  0  0
 38 31  1  0  0  0  0
 38 37  1  0  0  0  0
 39  7  1  0  0  0  0
 39 24  1  0  0  0  0
 40 20  2  0  0  0  0
 41 21  1  0  0  0  0
 42 25  2  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 32  2  0  0  0  0
 46 30  1  0  0  0  0
 46 32  1  0  0  0  0
M  END


  Mrv2104 05262302292D          

 46 51  0  0  0  0            999 V2000
    5.9669    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -2.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    3.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -1.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690   -0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 22 10  2  0  0  0  0
 23 17  1  0  0  0  0
 24 11  2  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 13  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 17  1  0  0  0  0
 33 20  1  0  0  0  0
 33 30  1  0  0  0  0
 34  2  1  0  0  0  0
 34 14  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35  3  1  0  0  0  0
 35 19  1  0  0  0  0
 35 23  1  0  0  0  0
 35 29  1  0  0  0  0
 36  4  1  0  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37  5  1  0  0  0  0
 37 15  1  0  0  0  0
 37 27  1  0  0  0  0
 38  6  1  0  0  0  0
 38 18  1  0  0  0  0
 38 31  1  0  0  0  0
 38 37  1  0  0  0  0
 39  7  1  0  0  0  0
 39 24  1  0  0  0  0
 40 20  2  0  0  0  0
 41 21  1  0  0  0  0
 42 25  2  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 32  2  0  0  0  0
 46 30  1  0  0  0  0
 46 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1=CC=CC=C1C(=O)OC1CC2(C)C(O)CC3(C)C(C2CC1(C)C=O)C(=O)CC1C2(C)CCC(O)C(C)(CO)C2CCC31C

> <INCHI_IDENTIFIER>
InChI=1/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3

> <INCHI_KEY>
DESUBBPDSFNHTF-UHFFFAOYNA-N

> <FORMULA>
C38H55NO7

> <MOLECULAR_WEIGHT>
637.858

> <EXACT_MASS>
637.397853115

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.03179757309994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-docosahydropicen-3-yl 2-(methylamino)benzoate

> <JCHEM_LOGP>
4.794230804333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.794692561433976

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.270444258690823

> <JCHEM_PKA_STRONGEST_BASIC>
2.131699984132013

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
177.33789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-tetradecahydro-1H-picen-3-yl 2-(methylamino)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      11.138   1.157   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.953   5.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.954  -1.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.575   3.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.953   0.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.328   2.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.956  -0.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.623  -5.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.956  -4.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.289  -4.735   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.956  -3.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.286   2.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.286   6.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.620   6.045   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.620   1.425   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.287   4.505   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.288   2.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.287  -0.115   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.288  -0.885   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.148   2.872   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.564   4.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.289  -3.195   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.954   1.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.623  -2.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.621   3.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.286   3.735   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.953   3.735   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.048   6.045   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.621  -0.885   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.622  -0.115   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.621   2.195   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.955  -2.425   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.622   1.425   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.620   4.505   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.954  -0.115   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.048   4.505   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.953   2.195   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.287   1.425   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      13.623  -0.885   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      11.665   3.139   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.554   3.592   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.954   4.505   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.381   6.815   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.621  -2.425   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.622  -3.195   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.955  -0.885   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   22                                                       
CONECT   11    9   24                                                       
CONECT   12   15   26                                                       
CONECT   13   14   28                                                       
CONECT   14   13   34                                                       
CONECT   15   12   37                                                       
CONECT   16   25   27                                                       
CONECT   17   23   33                                                       
CONECT   18   29   38                                                       
CONECT   19   30   35                                                       
CONECT   20   33   40                                                       
CONECT   21   36   41                                                       
CONECT   22   10   24   32                                                  
CONECT   23   17   31   35                                                  
CONECT   24   11   22   39                                                  
CONECT   25   16   31   42                                                  
CONECT   26   12   34   36                                                  
CONECT   27   16   34   37                                                  
CONECT   28   13   36   43                                                  
CONECT   29   18   35   44                                                  
CONECT   30   19   33   46                                                  
CONECT   31   23   25   38                                                  
CONECT   32   22   45   46                                                  
CONECT   33    1   17   20   30                                             
CONECT   34    2   14   26   27                                             
CONECT   35    3   19   23   29                                             
CONECT   36    4   21   26   28                                             
CONECT   37    5   15   27   38                                             
CONECT   38    6   18   31   37                                             
CONECT   39    7   24                                                       
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   25                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   32                                                            
CONECT   46   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₅NO₇

Average Mass

637.8580 Da

Monoisotopic Mass

637.39785 Da

IUPAC Name

2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-docosahydropicen-3-yl 2-(methylamino)benzoate

Traditional Name

2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-tetradecahydro-1H-picen-3-yl 2-(methylamino)benzoate

CAS Registry Number

Not Available

SMILES

CNC1=CC=CC=C1C(=O)OC1CC2(C)C(O)CC3(C)C(C2CC1(C)C=O)C(=O)CC1C2(C)CCC(O)C(C)(CO)C2CCC31C

InChI Identifier

InChI=1/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3

InChI Key

DESUBBPDSFNHTF-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	4.79	ChemAxon
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.34 m³·mol⁻¹	ChemAxon
Polarizability	73.03 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	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Avenestergenin A1 (NP0335116)

MOL for NP0335116 (Avenestergenin A1)

3D MOL for NP0335116 (Avenestergenin A1)

3D SDF for NP0335116 (Avenestergenin A1)

3D-SDF for NP0335116 (Avenestergenin A1)

PDB for NP0335116 (Avenestergenin A1)

3D PDB for NP0335116 (Avenestergenin A1)

SMILES for NP0335116 (Avenestergenin A1)

INCHI for NP0335116 (Avenestergenin A1)

Structure for NP0335116 (Avenestergenin A1)

3D Structure for NP0335116 (Avenestergenin A1)