NP-MRD: Showing NP-Card for (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid (NP0048217)

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Record Information

Version

2.0

Created at

2022-03-17 20:52:59 UTC

Updated at

2022-03-17 20:52:59 UTC

NP-MRD ID

NP0048217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid

Description

(24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (24E)-3alpha-acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-Oic acid has been detected, but not quantified in, mushrooms. This could make (24E)-3alpha-acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-Oic acid a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308232D          

 38 41  0  0  0  0            999 V2000
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21 13  2  0  0  0  0
 22 10  2  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 28 18  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 30 15  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 16  1  0  0  0  0
 31 23  1  0  0  0  0
 32  8  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
 32 31  1  0  0  0  0
 33 20  2  0  0  0  0
 34 24  1  0  0  0  0
 35 26  1  0  0  0  0
 36 28  2  0  0  0  0
 37 28  1  0  0  0  0
 38 20  1  0  0  0  0
 38 27  1  0  0  0  0
M  END


  Mrv0541 05061308232D          

 38 41  0  0  0  0            999 V2000
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21 13  2  0  0  0  0
 22 10  2  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 28 18  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 30 15  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 16  1  0  0  0  0
 31 23  1  0  0  0  0
 32  8  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
 32 31  1  0  0  0  0
 33 20  2  0  0  0  0
 34 24  1  0  0  0  0
 35 26  1  0  0  0  0
 36 28  2  0  0  0  0
 37 28  1  0  0  0  0
 38 20  1  0  0  0  0
 38 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(34)19(2)23-17-26(35)32(8)22-10-12-25-29(4,5)27(38-20(3)33)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+

> <INCHI_KEY>
VMVPNJFQQSEVKB-GIJQJNRQSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.7199

> <EXACT_MASS>
528.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
61.11294977892832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
4.437993009666666

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.423220758225188

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.534893780749689

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2978123247335486

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
149.638

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.618   4.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.598  -3.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.082  -3.531   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.488   2.510   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.090  -4.708   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.873  -0.927   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.821  -4.389   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.068   1.083   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.433   3.725   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   11   18                                                       
CONECT   10   12   22                                                       
CONECT   11    9   24                                                       
CONECT   12   10   25                                                       
CONECT   13   16   21                                                       
CONECT   14   15   27                                                       
CONECT   15   14   30                                                       
CONECT   16   13   31                                                       
CONECT   17   23   26                                                       
CONECT   18    1    9   28                                                  
CONECT   19    2   23   24                                                  
CONECT   20    3   33   38                                                  
CONECT   21   13   22   30                                                  
CONECT   22   10   21   32                                                  
CONECT   23   17   19   31                                                  
CONECT   24   11   19   34                                                  
CONECT   25   12   29   30                                                  
CONECT   26   17   32   35                                                  
CONECT   27   14   29   38                                                  
CONECT   28   18   36   37                                                  
CONECT   29    4    5   25   27                                             
CONECT   30    6   15   21   25                                             
CONECT   31    7   16   23   32                                             
CONECT   32    8   22   26   31                                             
CONECT   33   20                                                            
CONECT   34   24                                                            
CONECT   35   26                                                            
CONECT   36   28                                                            
CONECT   37   28                                                            
CONECT   38   20   27                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(24E)-3a-Acetoxy-15a,22S-dihydroxylanosta-7,9(11),24-trien-26-Oate	Generator
(24E)-3a-Acetoxy-15a,22S-dihydroxylanosta-7,9(11),24-trien-26-Oic acid	Generator
(24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-Oate	Generator
(24E)-3Α-acetoxy-15α,22S-dihydroxylanosta-7,9(11),24-trien-26-Oate	Generator
(24E)-3Α-acetoxy-15α,22S-dihydroxylanosta-7,9(11),24-trien-26-Oic acid	Generator
3a-Acetoxy-15a,22S-dihydroxylanosta-7,9(11),24E-trien-26-Oic acid	HMDB
(2E)-6-[5-(Acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₂H₄₈O₆

Average Mass

528.7199 Da

Monoisotopic Mass

528.34509 Da

IUPAC Name

(2E)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

InChI Identifier

InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(34)19(2)23-17-26(35)32(8)22-10-12-25-29(4,5)27(38-20(3)33)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+

InChI Key

VMVPNJFQQSEVKB-GIJQJNRQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

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

Not Available

Substituents

Not Available

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	6	ALOGPS
logP	4.44	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.64 m³·mol⁻¹	ChemAxon
Polarizability	61.11 Å³	ChemAxon
Number of Rings	4	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

HMDB0035335

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014007

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

14325164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid (NP0048217)

MOL for NP0048217 ((24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D MOL for NP0048217 ((24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D SDF for NP0048217 ((24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D-SDF for NP0048217 ((24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

PDB for NP0048217 ((24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D PDB for NP0048217 ((24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

SMILES for NP0048217 ((24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

INCHI for NP0048217 ((24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

Structure for NP0048217 ((24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D Structure for NP0048217 ((24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid)