NP-MRD: Showing NP-Card for (1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol (NP0213964)

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Record Information

Version

2.0

Created at

2022-09-05 13:07:27 UTC

Updated at

2022-09-05 13:07:27 UTC

NP-MRD ID

NP0213964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol

Description

(1S,2R,4R)-2-bromo-1-methyl-4-{3-[(1R,3S,6S)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]Heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol is found in Laurencia dendroidea. Based on a literature review very few articles have been published on (1S,2R,4R)-2-bromo-1-methyl-4-{3-[(1R,3S,6S)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]Heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.3907    1.9214    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    2.1681    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    3.5278    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    1.1377    1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9392   -0.1569    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -1.0470    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -0.4657   -0.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9088   -0.6231   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -1.0286   -1.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    0.3771   -0.9493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0929    0.7069    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0739    1.6255    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.1333   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    1.7924   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -0.1520   -0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888   -0.0678    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -1.4625    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.9193    0.4033 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5469   -3.2354    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -0.9141    0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.9943   -0.9267 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4298   -2.6484   -2.2987 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -0.5765   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    2.7079    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    0.9406    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    3.8939    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    3.6575   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    4.2879    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    1.4700    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.6960    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    0.0519    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -2.0333    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -1.3423    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -0.2938   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -0.0219   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810   -1.6862   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    1.0959   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -0.2575    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    1.8542    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669    2.6087   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    2.7281   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    1.4301   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.9977   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.3424    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    0.5683    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -2.1655    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -1.4772    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -3.4106    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -4.0531    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -3.2679    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.9736    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -2.5946   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -0.5923   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.1273   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 18 21  1  0
 21 22  1  0
 21 23  1  0
 11  4  1  0
 23 15  1  0
 10  7  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  1 24  1  0
  1 25  1  0
  4 29  1  1
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  6
 11 38  1  1
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  1
 23 53  1  0
 23 54  1  0
M  END


  Mrv1652309052215072D          

 23 25  0  0  1  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    3.3000    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
    1.4289    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8986    6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    6.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  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
 10  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1CC[C@]2(C)O[C@@H]2C1CC(=C)[C@@H]1CC[C@](C)(O)[C@H](Br)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31BrO2/c1-12(2)15-7-9-20(5)18(23-20)16(15)10-13(3)14-6-8-19(4,22)17(21)11-14/h14-18,22H,1,3,6-11H2,2,4-5H3/t14-,15-,16?,17-,18-,19+,20+/m1/s1

> <INCHI_KEY>
HWVDMZATQYSFPS-RKBLTCKZSA-N

> <FORMULA>
C20H31BrO2

> <MOLECULAR_WEIGHT>
383.37

> <EXACT_MASS>
382.150743

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.687851514414135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4R)-2-bromo-1-methyl-4-{3-[(1R,3S,6S)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol

> <JCHEM_LOGP>
4.473124091666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.05073816924213

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2140071247734907

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
98.09459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R)-2-bromo-1-methyl-4-{3-[(1R,3S,6S)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897   0.206   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.677  11.960   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.657  11.960   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0       5.335  10.780   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    7   11                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₁BrO₂

Average Mass

383.3700 Da

Monoisotopic Mass

382.15074 Da

IUPAC Name

(1S,2R,4R)-2-bromo-1-methyl-4-{3-[(1R,3S,6S)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol

Traditional Name

(1S,2R,4R)-2-bromo-1-methyl-4-{3-[(1R,3S,6S)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1CC[C@]2(C)O[C@@H]2C1CC(=C)[C@@H]1CC[C@](C)(O)[C@H](Br)C1

InChI Identifier

InChI=1S/C20H31BrO2/c1-12(2)15-7-9-20(5)18(23-20)16(15)10-13(3)14-6-8-19(4,22)17(21)11-14/h14-18,22H,1,3,6-11H2,2,4-5H3/t14-,15-,16?,17-,18-,19+,20+/m1/s1

InChI Key

HWVDMZATQYSFPS-RKBLTCKZSA-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
Laurencia dendroidea	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
Bisabolane sesquiterpenoid
Cyclohexanol
Cyclohexyl halide
Oxepane
Cyclic alcohol
Tertiary alcohol
Halohydrin
Bromohydrin
Oxacycle
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Organic oxygen compound
Alcohol
Alkyl halide
Alkyl bromide
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	4.47	ChemAxon
pKa (Strongest Acidic)	14.05	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.09 m³·mol⁻¹	ChemAxon
Polarizability	39.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

10478589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15517908

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,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol (NP0213964)

MOL for NP0213964 ((1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol)

3D MOL for NP0213964 ((1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol)

3D SDF for NP0213964 ((1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol)

3D-SDF for NP0213964 ((1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol)

PDB for NP0213964 ((1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol)

3D PDB for NP0213964 ((1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol)

SMILES for NP0213964 ((1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol)

INCHI for NP0213964 ((1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol)

Structure for NP0213964 ((1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol)

3D Structure for NP0213964 ((1s,2r,4r)-2-bromo-1-methyl-4-{3-[(1r,3s,6s)-6-methyl-3-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl}cyclohexan-1-ol)