NP-MRD: Showing NP-Card for (1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one (NP0250972)

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Record Information

Version

2.0

Created at

2022-09-07 14:00:23 UTC

Updated at

2022-09-07 14:00:23 UTC

NP-MRD ID

NP0250972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one

Description

(1R,2R,4S,5R,7R,11S,14S,15R,17R)-4,5,11,17-tetrahydroxy-14-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-one 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. (1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one is found in Tapinella atrotomentosa. Based on a literature review very few articles have been published on (1R,2R,4S,5R,7R,11S,14S,15R,17R)-4,5,11,17-tetrahydroxy-14-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216002D          

 44 49  0  0  1  0            999 V2000
    5.8283   -4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 21 68  1  1
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 27 74  1  0
 30 75  1  6
 31 76  1  0
 31 77  1  0
 32 78  1  6
 33 79  1  0
 34 80  1  1
 35 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  1
 40 88  1  6
 41 89  1  0
 42 90  1  0
 42 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
M  END


  Mrv1652309072216002D          

 44 49  0  0  1  0            999 V2000
    5.8283   -4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -5.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -4.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8533   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -3.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -3.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -3.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7831   -4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -4.3358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3892   -4.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -5.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -6.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -6.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -4.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2671   -2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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  1  0  0  0
  4  6  1  1  0  0  0
  4  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  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 26  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0250972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@](C)(O)C[C@H]1O[C@@H](O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O9/c1-18(2)33(5,41)17-28-34(6,44-30(43-28)19-7-9-20(36)10-8-19)27-11-12-35(42)22-14-23(37)21-13-24(38)25(39)15-31(21,3)29(22)26(40)16-32(27,35)4/h7-10,14,18,21,24-30,36,38-42H,11-13,15-17H2,1-6H3/t21-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-,34+,35+/m0/s1

> <INCHI_KEY>
CCUHDLIIVDDRTB-XGJKIXJPSA-N

> <FORMULA>
C35H50O9

> <MOLECULAR_WEIGHT>
614.776

> <EXACT_MASS>
614.34548319

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.42722810910675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R,17R)-4,5,11,17-tetrahydroxy-14-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_LOGP>
2.532743887999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.47426384638133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.440866708031264

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869197741227115

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
163.68380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R,17R)-4,5,11,17-tetrahydroxy-14-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.879  -8.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.361  -9.062   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.822 -10.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.380  -7.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.193  -8.854   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.568  -6.894   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.400  -6.686   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.881  -6.942   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.195  -8.320   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.672  -8.094   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.593  -9.193   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.006 -10.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.927 -11.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.436 -11.391   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.643 -12.490   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.023  -9.907   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.102  -8.808   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.417  -6.575   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.232  -4.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18   10   19                                                       
CONECT   19   18    8   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   43                                             
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   26   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   21   24   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₉

Average Mass

614.7760 Da

Monoisotopic Mass

614.34548 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@@](C)(O)C[C@H]1O[C@@H](O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H50O9/c1-18(2)33(5,41)17-28-34(6,44-30(43-28)19-7-9-20(36)10-8-19)27-11-12-35(42)22-14-23(37)21-13-24(38)25(39)15-31(21,3)29(22)26(40)16-32(27,35)4/h7-10,14,18,21,24-30,36,38-42H,11-13,15-17H2,1-6H3/t21-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-,34+,35+/m0/s1

InChI Key

CCUHDLIIVDDRTB-XGJKIXJPSA-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
Tapinella atrotomentosa	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

Pentahydroxy bile acid, alcohol, or derivatives
Ecdysteroid
24-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
2-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
11-alpha-hydroxysteroid
11-hydroxysteroid
3-beta-hydroxysteroid
6-oxosteroid
Delta-7-steroid
Cyclohexenone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Ketone
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.53	ChemAxon
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	163.68 m³·mol⁻¹	ChemAxon
Polarizability	67.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

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

162914789

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one (NP0250972)

MOL for NP0250972 ((1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D MOL for NP0250972 ((1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D SDF for NP0250972 ((1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D-SDF for NP0250972 ((1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

PDB for NP0250972 ((1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D PDB for NP0250972 ((1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

SMILES for NP0250972 ((1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

INCHI for NP0250972 ((1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

Structure for NP0250972 ((1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D Structure for NP0250972 ((1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-3a,7,8,10-tetrahydroxy-1-[(2s,4r,5r)-5-[(2s)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)