NP-MRD: Showing NP-Card for (6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate (NP0157201)

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Record Information

Version

2.0

Created at

2022-09-02 14:31:47 UTC

Updated at

2022-09-02 14:31:47 UTC

NP-MRD ID

NP0157201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

Description

(6-{[6-(3,3-Dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. (6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate is found in Ceratolimon feei. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5 (6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251523472D          

 68 75  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  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  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  4 63  1  0  0  0  0
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  2 67  1  0  0  0  0
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M  END

     RDKit          3D

146153  0  0  0  0  0  0  0  0999 V2000
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M  END


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 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
 56 57  1  0  0  0  0
 38 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 32 60  1  0  0  0  0
 36 60  1  0  0  0  0
 29 61  1  0  0  0  0
 20 61  1  0  0  0  0
 25 61  1  0  0  0  0
 61 62  1  0  0  0  0
  4 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
  2 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(COC(C)=O)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC1(O)CCC(C)(C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O20/c1-20-32-28(68-48(20,60)13-12-45(4,5)19-62-42-39(58)37(56)34(53)29(17-49)64-42)16-27-25-9-8-23-14-24(51)15-31(47(23,7)26(25)10-11-46(27,32)6)66-44-41(38(57)35(54)30(65-44)18-61-22(3)50)67-43-40(59)36(55)33(52)21(2)63-43/h8,20-21,24-44,49,51-60H,9-19H2,1-7H3

> <INCHI_KEY>
MUEYLOBZDULJMS-UHFFFAOYSA-N

> <FORMULA>
C48H78O20

> <MOLECULAR_WEIGHT>
975.132

> <EXACT_MASS>
974.508644912

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
102.93649473561163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.9844739013333335

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.043930063963924

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55738054364049

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773010239666

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
234.49370000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
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HETATM    2  C   UNK     0       0.131   8.163   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.487   6.753   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.425   5.512   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.194   4.101   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.724   3.932   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.636   5.173   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.018   6.583   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.167   5.003   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.079   6.244   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.786   3.593   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.316   3.423   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.935   2.013   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.465   1.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.377   3.084   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.084   0.433   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.873   2.352   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.343   2.522   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.430   1.281   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.049  -0.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.580  -0.299   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.198  -1.710   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.729  -1.879   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.286  -2.950   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.755  -2.781   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.843  -4.022   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.688  -3.852   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.306  -2.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.394  -1.201   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.012   0.210   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.543   0.379   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.455  -0.862   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.218   0.476   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.837  -2.272   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.987  -3.296   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.316  -2.518   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.849  -2.671   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.467  -1.260   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.365  -0.009   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.805  -2.023   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.134  -1.245   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.472  -2.008   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.235  -0.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.710  -3.346   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.810  -2.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.819  -4.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.157  -5.073   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.486  -4.295   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      16.824  -5.058   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.154  -4.280   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      19.492  -5.043   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.833  -6.598   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.171  -7.360   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.504  -7.375   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.513  -8.915   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      14.166  -6.613   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.837  -7.390   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.317  -0.236   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.469   1.296   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.988  -1.014   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.137  -1.370   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.518   0.040   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.955   5.681   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.868   4.441   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.574   7.092   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.105   7.261   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       1.662   8.333   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.280   9.743   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   67                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   63                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17    6   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   61                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   61                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   61                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   60                                             
CONECT   33   32                                                            
CONECT   34   32   28   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   60                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   58                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   47   57                                                  
CONECT   57   56                                                            
CONECT   58   38   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   32   36                                                  
CONECT   61   29   20   25   62                                             
CONECT   62   61                                                            
CONECT   63    4   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65    2   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Value	Source
(6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0,.0,.0,]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetic acid	Generator
(6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₄₈H₇₈O₂₀

Average Mass

975.1320 Da

Monoisotopic Mass

974.50864 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(COC(C)=O)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC1(O)CCC(C)(C)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C48H78O20/c1-20-32-28(68-48(20,60)13-12-45(4,5)19-62-42-39(58)37(56)34(53)29(17-49)64-42)16-27-25-9-8-23-14-24(51)15-31(47(23,7)26(25)10-11-46(27,32)6)66-44-41(38(57)35(54)30(65-44)18-61-22(3)50)67-43-40(59)36(55)33(52)21(2)63-43/h8,20-21,24-44,49,51-60H,9-19H2,1-7H3

InChI Key

MUEYLOBZDULJMS-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
Ceratolimon feei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Eremophilane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sesquiterpenoid (CPD-4664 )

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	-0.11	ALOGPS
logP	-0.98	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	234.49 m³·mol⁻¹	ChemAxon
Polarizability	102.94 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate (NP0157201)

MOL for NP0157201 ((6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

3D MOL for NP0157201 ((6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

3D SDF for NP0157201 ((6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

3D-SDF for NP0157201 ((6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

PDB for NP0157201 ((6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

3D PDB for NP0157201 ((6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

SMILES for NP0157201 ((6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

INCHI for NP0157201 ((6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

Structure for NP0157201 ((6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

3D Structure for NP0157201 ((6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)