NP-MRD: Showing NP-Card for (2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate (NP0215899)

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Record Information

Version

2.0

Created at

2022-09-05 15:40:24 UTC

Updated at

2022-09-05 15:40:24 UTC

NP-MRD ID

NP0215899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate

Description

Piscidinol C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Piscidinol C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052217402D          

 40 44  0  0  1  0            999 V2000
   -1.8378   -3.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -2.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    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
   -1.1006   -0.0136    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
   -1.7519   -0.5199    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
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    0.2121    0.0000 O   0  0  0  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
    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  2  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
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    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  1  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 23  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 19 39  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END


  Mrv1652309052217402D          

 40 44  0  0  1  0            999 V2000
   -1.8378   -3.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -2.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    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
   -1.1006   -0.0136    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
   -1.7519   -0.5199    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
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    0.2121    0.0000 O   0  0  0  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
    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  2  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
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    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  1  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 23  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 19 39  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0215899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1O[C@@H](C(=O)C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O8/c1-16(33)39-27-17(13-19(34)26(40-27)29(4,5)38)18-9-10-21-31(18,7)15-20(35)25-30(6)12-11-23(36)28(2,3)22(30)14-24(37)32(21,25)8/h10-12,17-18,20,22,24-27,35,37-38H,9,13-15H2,1-8H3/t17-,18-,20+,22-,24+,25+,26-,27-,30-,31-,32+/m0/s1

> <INCHI_KEY>
NZFVIDKMYWFCPP-KATCMOMTSA-N

> <FORMULA>
C32H46O8

> <MOLECULAR_WEIGHT>
558.712

> <EXACT_MASS>
558.319268441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.072493600290045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6R)-3-[(1R,2S,7R,9R,10R,14S,15S,17R)-9,17-dihydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate

> <JCHEM_LOGP>
2.7336311686666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.486215732951266

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.903785753733466

> <JCHEM_PKA_STRONGEST_BASIC>
-2.859175720947344

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
149.58020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R)-3-[(1R,2S,7R,9R,10R,14S,15S,17R)-9,17-dihydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.431  -6.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.850  -5.521   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.795  -4.305   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.325  -5.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.690  -2.668   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.109  -1.241   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.054  -0.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.000   1.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.270  -0.971   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.839   0.920   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.416  -1.030   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.997   0.396   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.767  -2.755   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.835  -9.184   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.312  -7.735   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   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   16   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   39                                                  
CONECT   26   25   27   28   35                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   26   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   19   25   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₈

Average Mass

558.7120 Da

Monoisotopic Mass

558.31927 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1O[C@@H](C(=O)C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C)C(C)(C)O

InChI Identifier

InChI=1S/C32H46O8/c1-16(33)39-27-17(13-19(34)26(40-27)29(4,5)38)18-9-10-21-31(18,7)15-20(35)25-30(6)12-11-23(36)28(2,3)22(30)14-24(37)32(21,25)8/h10-12,17-18,20,22,24-27,35,37-38H,9,13-15H2,1-8H3/t17-,18-,20+,22-,24+,25+,26-,27-,30-,31-,32+/m0/s1

InChI Key

NZFVIDKMYWFCPP-KATCMOMTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
3-oxo-5-alpha-steroid
7-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
3-oxo-delta-1-steroid
Steroid
Delta-1-steroid
Cyclohexenone
Oxane
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

122215045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate (NP0215899)

MOL for NP0215899 ((2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate)

3D MOL for NP0215899 ((2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate)

3D SDF for NP0215899 ((2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate)

3D-SDF for NP0215899 ((2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate)

PDB for NP0215899 ((2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate)

3D PDB for NP0215899 ((2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate)

SMILES for NP0215899 ((2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate)

INCHI for NP0215899 ((2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate)

Structure for NP0215899 ((2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate)

3D Structure for NP0215899 ((2r,3s,6r)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-(2-hydroxypropan-2-yl)-5-oxooxan-2-yl acetate)