NP-MRD: Showing NP-Card for (2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one (NP0224891)

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Record Information

Version

2.0

Created at

2022-09-06 03:27:09 UTC

Updated at

2022-09-06 03:27:09 UTC

NP-MRD ID

NP0224891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one

Description

(2R)-2-methyl-1-[(1R,2R,11S)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-6-[(2R)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]Henicosa-5,7,9,13(21),14,16-hexaen-16-yl]butan-1-one belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. (2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one is found in Hypericum revolutum. Based on a literature review very few articles have been published on (2R)-2-methyl-1-[(1R,2R,11S)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-6-[(2R)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]Henicosa-5,7,9,13(21),14,16-hexaen-16-yl]butan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205272D          

 42 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062205272D          

 42 46  0  0  1  0            999 V2000
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    4.5908   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1604   -1.1368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6203   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.9164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3502   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.0723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8101   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -3.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 17  1  6  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 23 36  1  0  0  0  0
 37 36  1  1  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)C1=C(O)C(C)=C(O)C2=C1OC(C)(C)[C@@H]1[C@H]3CC(C)(C)OC4=C3C(O[C@H]21)=C(C)C(O)=C4C(=O)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O8/c1-11-14(3)24(35)20-26(37)16(5)27(38)22-31(20)42-34(9,10)23-18-13-33(7,8)41-30-19(18)29(40-32(22)23)17(6)28(39)21(30)25(36)15(4)12-2/h14-15,18,23,32,37-39H,11-13H2,1-10H3/t14-,15-,18+,23-,32-/m1/s1

> <INCHI_KEY>
IHIUDCCIAPWPNS-UHOMCGLWSA-N

> <FORMULA>
C34H44O8

> <MOLECULAR_WEIGHT>
580.718

> <EXACT_MASS>
580.303618377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
64.35095169564937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-methyl-1-[(1R,2R,11S)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2R)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{17,21}]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one

> <JCHEM_LOGP>
8.372770413999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.631583491821122

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.868269589052839

> <JCHEM_PKA_STRONGEST_BASIC>
-4.45368887572209

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
161.04770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-methyl-1-[(1R,2R,11S)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2R)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{17,21}]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      13.106  -4.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.594  -4.741   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.586  -3.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.090  -2.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.073  -3.868   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.569  -5.323   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.065  -2.704   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.569  -1.249   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.082  -0.958   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.561  -0.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.065   1.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.049  -0.376   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.041   0.788   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.545  -1.831   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.553  -2.995   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.049  -4.450   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.537  -4.741   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.086  -6.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.215  -5.532   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.529  -3.577   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.033  -2.122   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.024  -0.958   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.512  -1.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.504  -0.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.008   1.370   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.008  -0.376   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.016   0.788   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.512  -1.831   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.024  -2.122   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.033  -0.958   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.529  -3.577   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.520  -4.741   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.041  -3.868   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.545  -5.323   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.504  -2.995   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.008  -2.704   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.016  -3.868   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.512  -5.323   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -5.614   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.549  -7.053   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.322  -6.405   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.008  -4.450   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   37                                                  
CONECT   21   20   14   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   28   36   42                                                  
CONECT   36   35   23   37                                                  
CONECT   37   36   20   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₈

Average Mass

580.7180 Da

Monoisotopic Mass

580.30362 Da

IUPAC Name

(2R)-2-methyl-1-[(1R,2R,11S)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2R)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{17,21}]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)C1=C(O)C(C)=C(O)C2=C1OC(C)(C)[C@@H]1[C@H]3CC(C)(C)OC4=C3C(O[C@H]21)=C(C)C(O)=C4C(=O)[C@H](C)CC

InChI Identifier

InChI=1S/C34H44O8/c1-11-14(3)24(35)20-26(37)16(5)27(38)22-31(20)42-34(9,10)23-18-13-33(7,8)41-30-19(18)29(40-32(22)23)17(6)28(39)21(30)25(36)15(4)12-2/h14-15,18,23,32,37-39H,11-13H2,1-10H3/t14-,15-,18+,23-,32-/m1/s1

InChI Key

IHIUDCCIAPWPNS-UHOMCGLWSA-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
Hypericum revolutum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Butyrophenone
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Vinylogous acid
Ketone
Polyol
Ether
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	8.37	ChemAxon
pKa (Strongest Acidic)	7.87	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.05 m³·mol⁻¹	ChemAxon
Polarizability	64.35 Å³	ChemAxon
Number of Rings	5	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

162975790

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one (NP0224891)

MOL for NP0224891 ((2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one)

3D MOL for NP0224891 ((2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one)

3D SDF for NP0224891 ((2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one)

3D-SDF for NP0224891 ((2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one)

PDB for NP0224891 ((2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one)

3D PDB for NP0224891 ((2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one)

SMILES for NP0224891 ((2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one)

INCHI for NP0224891 ((2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one)

Structure for NP0224891 ((2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one)

3D Structure for NP0224891 ((2r)-2-methyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2r)-2-methylbutanoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5(10),6,8,13,15,17(21)-hexaen-6-yl]butan-1-one)