NP-MRD: Showing NP-Card for (1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione (NP0160385)

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Record Information

Version

2.0

Created at

2022-09-02 18:19:58 UTC

Updated at

2022-09-02 18:19:58 UTC

NP-MRD ID

NP0160385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Description

(1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione is found in Garcinia multiflora.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220192D          

 46 48  0  0  1  0            999 V2000
    0.1045    3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    3.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    2.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1045    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  4 10  1  0  0  0  0
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M  END

     RDKit          3D

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 37 94  1  0
 39 95  1  0
 41 96  1  0
 42 97  1  0
 44 98  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309022220192D          

 46 48  0  0  1  0            999 V2000
    0.1045    3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    3.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    2.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1045    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.1312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7713    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.0533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3695    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.0246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5335   -1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -1.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -3.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -3.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -3.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -3.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    2.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.5382    0.0000 O   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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  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  1  0  0  0  0
 26 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 32 43  2  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  0  0  0  0
 22 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0160385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC(O)C(C)(C)O)(C(=O)C(C(=O)C3=CC=C(O)C(O)=C3)=C1O)C2=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O8/c1-21(2)11-13-25(23(5)6)18-37-19-26(15-12-22(3)4)35(7,8)38(34(37)45,20-29(41)36(9,10)46)33(44)30(32(37)43)31(42)24-14-16-27(39)28(40)17-24/h11-12,14,16-17,25-26,29,39-41,43,46H,5,13,15,18-20H2,1-4,6-10H3/t25-,26-,29?,37-,38+/m1/s1

> <INCHI_KEY>
HVKHAMACCIIGAM-CGJQWDJPSA-N

> <FORMULA>
C38H52O8

> <MOLECULAR_WEIGHT>
636.826

> <EXACT_MASS>
636.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.0688189294011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,7R)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
7.000264619666668

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.019928479301399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4373853237189804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.09012197173396

> <JCHEM_POLAR_SURFACE_AREA>
152.35999999999999

> <JCHEM_REFRACTIVITY>
182.93159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,7R)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.195   6.732   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.529   5.962   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.862   6.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.529   4.422   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.195   3.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.139   4.422   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.472   3.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.472   2.112   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.806   4.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.862   3.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.862   2.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.440   1.522   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.850   0.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.690   0.099   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.460   1.433   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.000   1.433   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.770   2.767   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.770   0.099   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.440  -1.323   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.239  -2.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.087  -1.524   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.862  -1.913   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.862  -3.453   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.196  -4.223   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.530  -3.453   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.196  -5.763   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.656  -5.763   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.736  -5.763   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.196  -7.303   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.285  -1.323   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.374  -2.412   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.875   0.099   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.415   0.099   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.185  -1.234   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.185   1.433   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.415   2.767   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.185   4.101   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.725   4.101   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.495   5.434   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.495   2.767   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.035   2.767   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.725   1.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.285   1.522   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.374   2.611   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.365   0.099   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.611   1.005   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   43   45                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   30   45                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
CONECT   43   32   11   44                                                  
CONECT   44   43                                                            
CONECT   45   22   11   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₈

Average Mass

636.8260 Da

Monoisotopic Mass

636.36622 Da

IUPAC Name

(1R,5R,7R)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

(1R,5R,7R)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC(O)C(C)(C)O)(C(=O)C(C(=O)C3=CC=C(O)C(O)=C3)=C1O)C2=O)C(C)=C

InChI Identifier

InChI=1S/C38H52O8/c1-21(2)11-13-25(23(5)6)18-37-19-26(15-12-22(3)4)35(7,8)38(34(37)45,20-29(41)36(9,10)46)33(44)30(32(37)43)31(42)24-14-16-27(39)28(40)17-24/h11-12,14,16-17,25-26,29,39-41,43,46H,5,13,15,18-20H2,1-4,6-10H3/t25-,26-,29?,37-,38+/m1/s1

InChI Key

HVKHAMACCIIGAM-CGJQWDJPSA-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
Garcinia multiflora	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	4.79	ALOGPS
logP	7	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	182.93 m³·mol⁻¹	ChemAxon
Polarizability	71.07 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione (NP0160385)

MOL for NP0160385 ((1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D MOL for NP0160385 ((1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D SDF for NP0160385 ((1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D-SDF for NP0160385 ((1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

PDB for NP0160385 ((1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D PDB for NP0160385 ((1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

SMILES for NP0160385 ((1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

INCHI for NP0160385 ((1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

Structure for NP0160385 ((1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D Structure for NP0160385 ((1r,5r,7r)-1-(2,3-dihydroxy-3-methylbutyl)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)