Np mrd loader

Showing NP-Card for oleoyl-estrone (NP0321833)

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Record Information
Version2.0
Created at2022-09-12 00:15:16 UTC
Updated at2022-09-12 00:15:16 UTC
NP-MRD IDNP0321833
Secondary Accession NumbersNone
Natural Product Identification
Common Nameoleoyl-estrone
DescriptionOleoyl-estrone, also known as merlin-2, belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. oleoyl-estrone is found in Streptomyces hygroscopicus. Oleoyl-estrone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0321833 (oleoyl-estrone)


  Mrv0541 02231217582D          

 42 45  0  0  1  0            999 V2000
   17.1582    4.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6718    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1212    2.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1212    3.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4068    1.9596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6922    2.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4068    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9019    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6922    3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4200    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9019    3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3833    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1212    4.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9414    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6791    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9348    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1768    2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3948    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3879    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -3.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1910    1.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9808    1.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2638    2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 40  1  6  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 41  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 42  1  6  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
Download

3D MOL for NP0321833 (oleoyl-estrone)

Download
3D SDF for NP0321833 (oleoyl-estrone)

  Mrv0541 02231217582D          

 42 45  0  0  1  0            999 V2000
   17.1582    4.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6718    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1212    2.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1212    3.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4068    1.9596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6922    2.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4068    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9019    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6922    3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4200    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9019    3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3833    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1212    4.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9414    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6791    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9348    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1768    2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3948    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3879    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -3.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1910    1.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9808    1.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2638    2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 40  1  6  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 41  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 42  1  6  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1

> <INCHI_KEY>
IMIPDPVHGGHVNH-YWVHRCQQSA-N

> <FORMULA>
C36H54O3

> <MOLECULAR_WEIGHT>
534.8122

> <EXACT_MASS>
534.407295594

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
67.63150276663909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
11.226999495333333

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.95753456331354

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002223161689326

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
162.9924

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0321833 (oleoyl-estrone)
Download
PDB for NP0321833 (oleoyl-estrone)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      32.029   7.901   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      21.787   1.267   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      20.463   3.582   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      30.093   4.428   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.093   5.968   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.759   3.658   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.425   4.428   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.759   6.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.550   3.958   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.425   5.968   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.784   2.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.550   6.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.449   5.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.093   7.508   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.024   3.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.401   1.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.012   2.043   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.597   4.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.571   1.197   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.137   3.703   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.124   2.032   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.457   2.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.120   1.278   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.789   2.053   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.453   1.288   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.122   2.063   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.785   1.298   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.455   2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.118   1.308   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.102  -2.526   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.765  -3.291   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.108  -0.986   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.759  -4.831   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.444  -0.221   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.787   2.084   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.423  -5.596   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.450   1.319   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.417  -7.136   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.080  -7.901   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      30.223   3.203   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      29.831   3.050   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      28.492   5.044   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   21   22                                                       
CONECT    3   22                                                            
CONECT    4    5    6    9   40                                             
CONECT    5    4    8   12   14                                             
CONECT    6    4    7   11   41                                             
CONECT    7    6   10   15   42                                             
CONECT    8    5   10                                                       
CONECT    9    4   13                                                       
CONECT   10    7    8                                                       
CONECT   11    6   16                                                       
CONECT   12    1    5   13                                                  
CONECT   13    9   12                                                       
CONECT   14    5                                                            
CONECT   15    7   17   18                                                  
CONECT   16   11   17                                                       
CONECT   17   15   16   19                                                  
CONECT   18   15   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   21                                                       
CONECT   21    2   19   20                                                  
CONECT   22    2    3   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   35                                                       
CONECT   30   31   32                                                       
CONECT   31   30   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   36                                                       
CONECT   34   32   37                                                       
CONECT   35   29   37                                                       
CONECT   36   33   38                                                       
CONECT   37   34   35                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

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3D PDB for NP0321833 (oleoyl-estrone)
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SMILES for NP0321833 (oleoyl-estrone)
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C=C3
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INCHI for NP0321833 (oleoyl-estrone)
InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1
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Synonyms
ValueSource
Oleoyl estroneMeSH
Merlin-2MeSH
Chemical FormulaC36H54O3
Average Mass534.8122 Da
Monoisotopic Mass534.40730 Da
IUPAC Name(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl (9Z)-octadec-9-enoate
Traditional Name(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C=C3
InChI Identifier
InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1
InChI KeyIMIPDPVHGGHVNH-YWVHRCQQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces hygroscopicusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroid esters  
Direct ParentSteroid esters  
Alternative Parents
Substituents
  • Steroid ester
    • 

  • Estrane-skeleton
    • 

  • 17-oxosteroid
    • 

  • Oxosteroid
    • 

  • Phenanthrene
    • 

  • Tetralin
    • 

  • Benzenoid
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.64ALOGPS
logP11.23ChemAxon
logS-8ALOGPS
pKa (Strongest Acidic)19.96ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity162.99 m³·mol⁻¹ChemAxon
Polarizability67.63 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDDB04870  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOleoyl-estrone  
METLIN IDNot Available
PubChem Compound6918373  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]