NP-MRD: Showing NP-Card for (1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate (NP0323075)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 02:16:35 UTC

Updated at

2022-09-12 02:16:35 UTC

NP-MRD ID

NP0323075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate

Description

CHEMBL4448140 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate is found in Alisma plantago-aquatica. Based on a literature review very few articles have been published on CHEMBL4448140.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122204162D          

 38 42  0  0  1  0            999 V2000
   -0.5949    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4257    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    1.2778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5923    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    1.3255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3806    1.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    0.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0617    0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7211    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    0.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232   -0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -0.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9217   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2796   -0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.0157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9446   -0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -0.1641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8771   -0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -0.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5075   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -1.3581    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  1  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  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  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


  Mrv1652309122204162D          

 38 42  0  0  1  0            999 V2000
   -0.5949    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4257    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    1.2778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5923    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    1.3255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3806    1.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    0.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0617    0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7211    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    0.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232   -0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -0.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9217   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2796   -0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.0157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9446   -0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -0.1641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8771   -0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -0.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5075   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -1.3581    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  1  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  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  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>
NP0323075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](OC(C)=O)[C@@H](O[C@H]2C[C@@]3(C)C(C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]34C)=C12)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O6/c1-17-14-21(37-18(2)33)27(29(5,6)36)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27-,30+,31+,32+/m1/s1

> <INCHI_KEY>
QJQGTCCCAJRIPR-XKFNBYHKSA-N

> <FORMULA>
C32H50O6

> <MOLECULAR_WEIGHT>
530.746

> <EXACT_MASS>
530.36073933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.292518620034585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,6R,7S,9R,13S,14S,15S,20R)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0^{2,11}.0^{4,10}.0^{15,20}]docos-10-en-7-yl acetate

> <JCHEM_LOGP>
4.118110927666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.937444660339217

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.240688605753437

> <JCHEM_PKA_STRONGEST_BASIC>
-0.33932683397503427

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
146.1809

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,6R,7S,9R,13S,14S,15S,20R)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0^{2,11}.0^{4,10}.0^{15,20}]docos-10-en-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.111   4.050   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.133   2.899   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.642   3.209   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.648   1.438   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.139   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.795   2.352   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.334   2.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.972   3.787   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.320   1.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.851   1.373   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748   2.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.280   2.474   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.177   3.726   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.916   1.072   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.448   0.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.813   2.323   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.345   2.173   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.878   2.022   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.514   0.619   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.046   0.468   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.617  -0.633   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.005  -1.299   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.202  -2.116   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.084  -0.482   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.187  -1.734   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.655  -1.583   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.019  -0.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.122  -1.432   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.486  -0.029   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.497  -1.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.349  -1.067   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.010  -0.306   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.637  -1.004   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.236  -0.366   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.947  -1.352   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.130  -2.338   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.933  -0.169   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.039  -2.535   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   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   32                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   14   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   10   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    9   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33    5   35                                                  
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₆

Average Mass

530.7460 Da

Monoisotopic Mass

530.36074 Da

IUPAC Name

(1S,2R,4S,6R,7S,9R,13S,14S,15S,20R)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0^{2,11}.0^{4,10}.0^{15,20}]docos-10-en-7-yl acetate

Traditional Name

(1S,2R,4S,6R,7S,9R,13S,14S,15S,20R)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0^{2,11}.0^{4,10}.0^{15,20}]docos-10-en-7-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC(C)=O)[C@@H](O[C@H]2C[C@@]3(C)C(C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]34C)=C12)C(C)(C)O

InChI Identifier

InChI=1S/C32H50O6/c1-17-14-21(37-18(2)33)27(29(5,6)36)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27-,30+,31+,32+/m1/s1

InChI Key

QJQGTCCCAJRIPR-XKFNBYHKSA-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
3-oxo-5-alpha-steroid
11-hydroxysteroid
11-beta-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
Steroid
Oxepane
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
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
logP	4.12	ChemAxon
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	146.18 m³·mol⁻¹	ChemAxon
Polarizability	61.29 Å³	ChemAxon
Number of Rings	5	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

100941986

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate (NP0323075)

MOL for NP0323075 ((1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate)

3D MOL for NP0323075 ((1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate)

3D SDF for NP0323075 ((1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate)

3D-SDF for NP0323075 ((1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate)

PDB for NP0323075 ((1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate)

3D PDB for NP0323075 ((1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate)

SMILES for NP0323075 ((1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate)

INCHI for NP0323075 ((1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate)

Structure for NP0323075 ((1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate)

3D Structure for NP0323075 ((1s,2r,4s,6r,7s,9r,13s,14s,15s,20r)-13-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docos-10-en-7-yl acetate)