NP-MRD: Showing NP-Card for (3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate (NP0161472)

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Record Information

Version

2.0

Created at

2022-09-02 19:38:53 UTC

Updated at

2022-09-02 19:38:53 UTC

NP-MRD ID

NP0161472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate

Description

CHEMBL3632943 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate is found in Alisma plantago-aquatica. Based on a literature review very few articles have been published on CHEMBL3632943.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022221382D          

 38 41  0  0  1  0            999 V2000
   -2.8505   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -3.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END


  Mrv1652309022221382D          

 38 41  0  0  1  0            999 V2000
   -2.8505   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -3.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](OC(C)=O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-18(16-22(38-19(2)33)27(36)29(5,6)37)26-20-10-11-24-30(7)14-13-25(35)28(3,4)23(30)12-15-31(24,8)32(20,9)17-21(26)34/h10-11,18,22-24,27,36-37H,12-17H2,1-9H3/t18-,22+,23+,24+,27+,30+,31+,32+/m1/s1

> <INCHI_KEY>
QFRHSOZLXIIAOY-SUQVKKFHSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.73

> <EXACT_MASS>
528.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.558360061685626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6R)-2,3-dihydroxy-2-methyl-6-[(1S,2S,7R,10S,11R)-2,6,6,10,11-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-14,16-dien-14-yl]heptan-4-yl acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.466778201333334

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.097376981220346

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.033590215689863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.126041909092436

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
148.39280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6R)-2,3-dihydroxy-2-methyl-6-[(1S,2S,7R,10S,11R)-2,6,6,10,11-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-14,16-dien-14-yl]heptan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.321  -4.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.795  -4.305   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.850  -5.521   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.215  -2.878   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.678  -7.823   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.150  -6.891   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.109  -1.241   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.416  -1.030   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.054  -0.025   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.270  -0.971   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.000   1.190   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.839   0.920   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   31                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   16   23                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   13   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   10   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    9   32                                                  
CONECT   32   31                                                            
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈O₆

Average Mass

528.7300 Da

Monoisotopic Mass

528.34509 Da

IUPAC Name

(3S,4S,6R)-2,3-dihydroxy-2-methyl-6-[(1S,2S,7R,10S,11R)-2,6,6,10,11-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-14,16-dien-14-yl]heptan-4-yl acetate

Traditional Name

(3S,4S,6R)-2,3-dihydroxy-2-methyl-6-[(1S,2S,7R,10S,11R)-2,6,6,10,11-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-14,16-dien-14-yl]heptan-4-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](OC(C)=O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O

InChI Identifier

InChI=1S/C32H48O6/c1-18(16-22(38-19(2)33)27(36)29(5,6)37)26-20-10-11-24-30(7)14-13-25(35)28(3,4)23(30)12-15-31(24,8)32(20,9)17-21(26)34/h10-11,18,22-24,27,36-37H,12-17H2,1-9H3/t18-,22+,23+,24+,27+,30+,31+,32+/m1/s1

InChI Key

QFRHSOZLXIIAOY-SUQVKKFHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alisma plantago-aquatica	LOTUS Database	35616633

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

Substituents

Triterpenoid
25-hydroxysteroid
24-hydroxysteroid
Steroid ester
3-oxosteroid
16-oxosteroid
Oxosteroid
3-oxo-5-alpha-steroid
Steroid
Tertiary alcohol
Secondary alcohol
1,2-diol
Ketone
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	4.32	ALOGPS
logP	4.47	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.39 m³·mol⁻¹	ChemAxon
Polarizability	59.56 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

58942867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122194862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate (NP0161472)

MOL for NP0161472 ((3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate)

3D MOL for NP0161472 ((3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate)

3D SDF for NP0161472 ((3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate)

3D-SDF for NP0161472 ((3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate)

PDB for NP0161472 ((3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate)

3D PDB for NP0161472 ((3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate)

SMILES for NP0161472 ((3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate)

INCHI for NP0161472 ((3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate)

Structure for NP0161472 ((3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate)

3D Structure for NP0161472 ((3s,4s,6r)-6-[(3ar,3bs,5ar,9as,9bs)-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxy-2-methylheptan-4-yl acetate)