NP-MRD: Showing NP-Card for (3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0160382)

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Record Information

Version

2.0

Created at

2022-09-02 18:19:47 UTC

Updated at

2022-09-02 18:19:47 UTC

NP-MRD ID

NP0160382

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Description

(3S)-5-{[(1R,3aS,4S,12aS)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1H,2H,3H,3aH,4H,7H,8H,11H,12H,12aH-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as dolabellane and neodolabellane diterpenoids. These are diterpenoids with a structure based on the dolabellane skeleton (3a,6,10-trimethyl-1-(propan-2-yl)-cyclopenta[11]annulene) or the neodolabellane skeleton. Based on a literature review very few articles have been published on (3S)-5-{[(1R,3aS,4S,12aS)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1H,2H,3H,3aH,4H,7H,8H,11H,12H,12aH-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022220192D          

 36 37  0  0  1  0            999 V2000
    1.4591   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.8318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0896    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    2.0107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0892    2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    2.5189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8239    3.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    2.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    3.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    4.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    6.1855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1252    6.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4913    6.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    7.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    8.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    7.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    1.1937    0.0000 C   0  0  1  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
  8 36  1  0  0  0  0
 11 36  1  0  0  0  0
M  END


  Mrv1652309022220192D          

 36 37  0  0  1  0            999 V2000
    1.4591   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.8318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0896    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    2.0107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0892    2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    2.5189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8239    3.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    2.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    3.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    4.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    6.1855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1252    6.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4913    6.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    7.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    8.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    7.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    1.1937    0.0000 C   0  0  1  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
  8 36  1  0  0  0  0
 11 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160382

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)[C@H]1CC\C(C)=C\CC\C(COC(=O)C[C@@](C)(O)CC(O)=O)=C\[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O8/c1-18-8-7-9-20(17-35-25(33)16-27(5,34)15-24(31)32)14-23(30)28(6)13-12-21(22(28)11-10-18)26(3,4)36-19(2)29/h8,14,21-23,30,34H,7,9-13,15-17H2,1-6H3,(H,31,32)/b18-8+,20-14-/t21-,22+,23+,27+,28+/m1/s1

> <INCHI_KEY>
JQVPIVAXUXJKRP-MWDYNJJUSA-N

> <FORMULA>
C28H44O8

> <MOLECULAR_WEIGHT>
508.652

> <EXACT_MASS>
508.303618377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.64490920385479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-{[(1R,3aS,4S,12aS)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1H,2H,3H,3aH,4H,7H,8H,11H,12H,12aH-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.1351890529999986

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.188713868380201

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.075012337581735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083986647199445

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
136.16979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(1R,3aS,4S,12aS)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1H,2H,3H,4H,7H,8H,11H,12H,12aH-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <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       2.724  -3.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.990  -2.008   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.810  -1.019   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.437  -1.481   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.704   0.036   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.221  -0.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.187   0.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.971   1.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.901   2.660   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.623   4.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.140   3.753   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.767   5.247   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.353   4.702   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.138   6.227   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.781   4.126   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.994   5.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.779   6.599   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.992   7.548   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.777   9.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.349   9.649   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.990  10.021   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.775  11.546   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.300  11.761   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.250  11.331   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.560  13.071   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.774  14.020   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.559  15.545   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.202  13.444   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.422   4.498   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.637   2.973   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.356   1.878   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.089   0.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.159  -0.746   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.564   0.147   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.889   1.530   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.355   2.228   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    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   36                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    8   11                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
(3S)-5-{[(1R,3as,4S,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1H,2H,3H,3ah,4H,7H,8H,11H,12H,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₂₈H₄₄O₈

Average Mass

508.6520 Da

Monoisotopic Mass

508.30362 Da

IUPAC Name

(3S)-5-{[(1R,3aS,4S,12aS)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1H,2H,3H,3aH,4H,7H,8H,11H,12H,12aH-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

(3S)-5-{[(1R,3aS,4S,12aS)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1H,2H,3H,4H,7H,8H,11H,12H,12aH-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)[C@H]1CC\C(C)=C\CC\C(COC(=O)C[C@@](C)(O)CC(O)=O)=C\[C@@H]2O

InChI Identifier

InChI=1S/C28H44O8/c1-18-8-7-9-20(17-35-25(33)16-27(5,34)15-24(31)32)14-23(30)28(6)13-12-21(22(28)11-10-18)26(3,4)36-19(2)29/h8,14,21-23,30,34H,7,9-13,15-17H2,1-6H3,(H,31,32)/b18-8+,20-14-/t21-,22+,23+,27+,28+/m1/s1

InChI Key

JQVPIVAXUXJKRP-MWDYNJJUSA-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 dolabellane and neodolabellane diterpenoids. These are diterpenoids with a structure based on the dolabellane skeleton (3a,6,10-trimethyl-1-(propan-2-yl)-cyclopenta[11]annulene) or the neodolabellane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Dolabellane and neodolabellane diterpenoids

Alternative Parents

Substituents

Dolabellane diterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	4.2	ALOGPS
logP	3.14	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	136.17 m³·mol⁻¹	ChemAxon
Polarizability	55.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

163189767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0160382)

MOL for NP0160382 ((3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D MOL for NP0160382 ((3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D SDF for NP0160382 ((3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D-SDF for NP0160382 ((3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

PDB for NP0160382 ((3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D PDB for NP0160382 ((3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

SMILES for NP0160382 ((3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

INCHI for NP0160382 ((3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

Structure for NP0160382 ((3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D Structure for NP0160382 ((3s)-5-{[(1r,3as,4s,12as)-1-[2-(acetyloxy)propan-2-yl]-4-hydroxy-3a,10-dimethyl-1h,2h,3h,4h,7h,8h,11h,12h,12ah-cyclopenta[11]annulen-6-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)