NP-MRD: Showing NP-Card for (2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate (NP0189245)

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Record Information

Version

2.0

Created at

2022-09-04 05:41:54 UTC

Updated at

2022-09-04 05:41:54 UTC

NP-MRD ID

NP0189245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate

Description

2Beta,3beta,14alpha,20beta-Tetrahydroxy-22alpha-(2-hydroxyacetiloxy)-5beta-cholest-7-en-6-one belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. (2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate is found in Iotrochota birotulata. Based on a literature review very few articles have been published on 2beta,3beta,14alpha,20beta-Tetrahydroxy-22alpha-(2-hydroxyacetiloxy)-5beta-cholest-7-en-6-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042207412D          

 37 40  0  0  1  0            999 V2000
    6.9960   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8538   -3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -4.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -5.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9808   -3.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558   -1.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0734   -1.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3065   -0.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7742   -4.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  1  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 20  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END


  Mrv1652309042207412D          

 37 40  0  0  1  0            999 V2000
    6.9960   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8538   -3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -4.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -5.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9808   -3.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558   -1.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0734   -1.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3065   -0.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7742   -4.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  1  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 20  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0189245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC[C@@H](OC(=O)CO)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O8/c1-16(2)6-7-24(37-25(34)15-30)28(5,35)23-9-11-29(36)18-12-20(31)19-13-21(32)22(33)14-26(19,3)17(18)8-10-27(23,29)4/h12,16-17,19,21-24,30,32-33,35-36H,6-11,13-15H2,1-5H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
JPSVQLCMTGBJGP-FORVDKSSSA-N

> <FORMULA>
C29H46O8

> <MOLECULAR_WEIGHT>
522.679

> <EXACT_MASS>
522.319268441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.381605829972884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-hydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-3-yl 2-hydroxyacetate

> <JCHEM_LOGP>
1.7048542539999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.464425981075507

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.917858409061928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.153288443303487

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
137.89339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-hydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-3-yl hydroxyacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      13.059  -5.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.393  -3.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.726  -5.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.394  -5.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.394  -6.979   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      19.728  -7.749   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      21.061  -6.979   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.728  -9.289   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.061 -10.059   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.498  -6.002   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.958  -3.335   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.404  -2.135   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      28.572  -1.732   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      29.445  -8.735   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   36                                             
CONECT   19   18                                                            
CONECT   20   18   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   20   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   15   18   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
2b,3b,14a,20b-Tetrahydroxy-22a-(2-hydroxyacetiloxy)-5b-cholest-7-en-6-one	Generator
2Β,3β,14α,20β-tetrahydroxy-22α-(2-hydroxyacetiloxy)-5β-cholest-7-en-6-one	Generator

Chemical Formula

C₂₉H₄₆O₈

Average Mass

522.6790 Da

Monoisotopic Mass

522.31927 Da

IUPAC Name

(2R,3R)-2-hydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-3-yl 2-hydroxyacetate

Traditional Name

(2R,3R)-2-hydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-3-yl hydroxyacetate

CAS Registry Number

Not Available

SMILES

CC(C)CC[C@@H](OC(=O)CO)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C29H46O8/c1-16(2)6-7-24(37-25(34)15-30)28(5,35)23-9-11-29(36)18-12-20(31)19-13-21(32)22(33)14-26(19,3)17(18)8-10-27(23,29)4/h12,16-17,19,21-24,30,32-33,35-36H,6-11,13-15H2,1-5H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

InChI Key

JPSVQLCMTGBJGP-FORVDKSSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Iotrochota birotulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
Ecdysteroid
20-hydroxysteroid
Steroid ester
3-hydroxysteroid
2-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
3-hydroxy-delta-7-steroid
3-beta-hydroxysteroid
Delta-7-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
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	1.7	ChemAxon
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	137.89 m³·mol⁻¹	ChemAxon
Polarizability	58.38 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10184124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21575412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate (NP0189245)

MOL for NP0189245 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate)

3D MOL for NP0189245 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate)

3D SDF for NP0189245 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate)

3D-SDF for NP0189245 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate)

PDB for NP0189245 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate)

3D PDB for NP0189245 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate)

SMILES for NP0189245 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate)

INCHI for NP0189245 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate)

Structure for NP0189245 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate)

3D Structure for NP0189245 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-6-methylheptan-3-yl 2-hydroxyacetate)