NP-MRD: Showing NP-Card for 1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate (NP0322381)

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Record Information

Version

2.0

Created at

2022-09-12 01:07:21 UTC

Updated at

2022-09-12 01:07:21 UTC

NP-MRD ID

NP0322381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate

Description

9Alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 9Alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one has been detected, but not quantified in, tea. 1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate is found in Tussilago farfara. This could make 9alpha-(3-methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
    0.2827   -2.9338   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -1.7122   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -0.5925   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6705   -0.0306    0.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.0257   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943   -0.4327   -1.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.5897    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    0.5133   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.0809    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -0.8985   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    0.4066   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    0.8513   -0.0122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8841    2.0876   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981    2.6647    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    3.1823   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -0.2894    0.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9332   -1.3787    0.9686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9383   -2.5410    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -2.4121   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -3.2063   -1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -0.9487   -0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3405   -0.9877    0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    0.3171    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   -1.6478   -0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -3.8403   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -3.0851   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -0.9132   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.0323    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.6176    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    1.1041   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335    0.4274    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037    2.0581    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.2585    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -1.0721   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -1.6121   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177   -1.0930   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -0.0645   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    1.3050   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    1.1004    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    2.0065   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    1.9965    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    3.6760    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    2.9202    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    4.1469   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    3.1041   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    3.1197   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    0.0340    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -1.1566    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -2.2844    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -3.4886    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -0.6579   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -1.6019    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157    0.1341    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    0.7457    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949    1.0103   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -2.5700   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 17  2  1  0
  2  1  2  3
  2  3  1  0
 21 16  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
  8 30  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
  7 28  1  0
  7 29  1  0
  3 27  1  6
 11 37  1  0
 11 38  1  0
 12 39  1  1
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  1
 17 48  1  1
 18 49  1  0
 18 50  1  0
 21 51  1  6
 22 52  1  1
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv0541 05061310542D          

 24 25  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    4.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    3.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  2  0  0  0  0
 23 18  2  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3

> <INCHI_KEY>
RJNJFKDVPIFVPQ-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31369299461492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.322283460666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.726111155628878

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.089769393572663

> <JCHEM_PKA_STRONGEST_BASIC>
-2.759105149407482

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
93.37919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.682   8.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.988   9.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.652   7.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.519   9.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.145   7.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.128   6.176   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.289  10.701   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   13                                                            
CONECT    7   10   18                                                       
CONECT    8   15   16                                                       
CONECT    9   14   17                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    4   14                                                  
CONECT   12    5   15   17                                                  
CONECT   13    6   19   21                                                  
CONECT   14    9   11   20                                                  
CONECT   15    8   12   20                                                  
CONECT   16    8   19   22                                                  
CONECT   17    9   12   24                                                  
CONECT   18    7   23   24                                                  
CONECT   19   13   16   20                                                  
CONECT   20   14   15   19                                                  
CONECT   21   13                                                            
CONECT   22   16                                                            
CONECT   23   18                                                            
CONECT   24   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
9a-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one	Generator
9Α-(3-methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one	Generator
1-(1-Hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₀H₃₂O₄

Average Mass

336.4657 Da

Monoisotopic Mass

336.23006 Da

IUPAC Name

1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoate

Traditional Name

1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C

InChI Identifier

InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3

InChI Key

RJNJFKDVPIFVPQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tussilago farfara	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Oplopane sesquiterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
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	2.5	ALOGPS
logP	3.32	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.38 m³·mol⁻¹	ChemAxon
Polarizability	38.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039171

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018698

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

85233059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate (NP0322381)

MOL for NP0322381 (1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate)

3D MOL for NP0322381 (1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate)

3D SDF for NP0322381 (1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate)

3D-SDF for NP0322381 (1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate)

PDB for NP0322381 (1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate)

3D PDB for NP0322381 (1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate)

SMILES for NP0322381 (1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate)

INCHI for NP0322381 (1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate)

Structure for NP0322381 (1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate)

3D Structure for NP0322381 (1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-5-yl 3-methylbutanoate)