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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate (NP0199918)

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Record Information

Version

2.0

Created at

2022-09-04 18:39:04 UTC

Updated at

2022-09-04 18:39:04 UTC

NP-MRD ID

NP0199918

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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate

Description

Venustone belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Thus, venustone is considered to be a sterol. (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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate is found in Penstemon venustus. Based on a literature review very few articles have been published on Venustone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220392D          

 40 43  0  0  1  0            999 V2000
    6.2815   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9960   -3.7386    0.0000 O   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
    8.4249   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8538   -3.7386    0.0000 C   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
   10.5683   -4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7433   -4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933   -4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -5.8011    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
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   13.0734   -1.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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  6  0  0  0
  2  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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  8 15  1  0  0  0  0
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 21 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042220392D          

 40 43  0  0  1  0            999 V2000
    6.2815   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5683   -4.1511    0.0000 C   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
    9.7433   -4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933   -4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -5.8011    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  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  1  0  0  0
 18 15  1  1  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  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 23  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 39  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0199918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)CC(=O)O[C@H](CCC(C)(C)O)[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/C31H50O9/c1-17(32)13-26(36)40-25(9-10-27(2,3)37)30(6,38)24-8-12-31(39)19-14-21(33)20-15-22(34)23(35)16-28(20,4)18(19)7-11-29(24,31)5/h14,17-18,20,22-25,32,34-35,37-39H,7-13,15-16H2,1-6H3/t17-,18+,20+,22-,23+,24+,25-,28-,29-,30-,31-/m1/s1

> <INCHI_KEY>
FCKMDUFNBYPSNI-RTYUKWHMSA-N

> <FORMULA>
C31H50O9

> <MOLECULAR_WEIGHT>
566.732

> <EXACT_MASS>
566.34548319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.97035662184724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,6-dihydroxy-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 (3R)-3-hydroxybutanoate

> <JCHEM_LOGP>
0.8873273300000017

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.800448618787954

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.329453412014626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206844062922743

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
148.84769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2,6-dihydroxy-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 (3R)-3-hydroxybutanoate

> <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      11.725  -4.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.059  -5.439   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.059  -6.979   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.726  -5.439   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.726  -6.979   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.060  -4.669   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.394  -5.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.394  -6.979   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.728  -7.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.728  -9.289   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.188  -9.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.268  -9.289   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.728 -10.829   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.498  -6.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.958  -3.335   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.404  -2.135   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      28.572  -1.732   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      29.445  -8.735   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   40  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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    8   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   39                                             
CONECT   22   21                                                            
CONECT   23   21   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   23   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   18   21   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₉

Average Mass

566.7320 Da

Monoisotopic Mass

566.34548 Da

IUPAC Name

(2R,3R)-2,6-dihydroxy-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 (3R)-3-hydroxybutanoate

Traditional Name

(2R,3R)-2,6-dihydroxy-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 (3R)-3-hydroxybutanoate

CAS Registry Number

Not Available

SMILES

C[C@@H](O)CC(=O)O[C@H](CCC(C)(C)O)[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/C31H50O9/c1-17(32)13-26(36)40-25(9-10-27(2,3)37)30(6,38)24-8-12-31(39)19-14-21(33)20-15-22(34)23(35)16-28(20,4)18(19)7-11-29(24,31)5/h14,17-18,20,22-25,32,34-35,37-39H,7-13,15-16H2,1-6H3/t17-,18+,20+,22-,23+,24+,25-,28-,29-,30-,31-/m1/s1

InChI Key

FCKMDUFNBYPSNI-RTYUKWHMSA-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
Penstemon venustus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five 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

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Pentahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
Ecdysteroid
25-hydroxysteroid
20-hydroxysteroid
Steroid ester
3-hydroxy-delta-7-steroid
2-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-beta-hydroxysteroid
6-oxosteroid
3-hydroxysteroid
Delta-7-steroid
Beta-hydroxy acid
Cyclohexenone
Hydroxy acid
Cyclic alcohol
Tertiary alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
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	0.89	ChemAxon
pKa (Strongest Acidic)	13.33	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	148.85 m³·mol⁻¹	ChemAxon
Polarizability	62.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

113385085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162901339

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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate (NP0199918)

MOL for NP0199918 ((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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate)

3D MOL for NP0199918 ((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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate)

3D SDF for NP0199918 ((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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate)

3D-SDF for NP0199918 ((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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate)

PDB for NP0199918 ((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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate)

3D PDB for NP0199918 ((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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate)

SMILES for NP0199918 ((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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate)

INCHI for NP0199918 ((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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate)

Structure for NP0199918 ((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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate)

3D Structure for NP0199918 ((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]-2,6-dihydroxy-6-methylheptan-3-yl (3r)-3-hydroxybutanoate)