NP-MRD: Showing NP-Card for (2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid (NP0152731)

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Record Information

Version

2.0

Created at

2022-09-02 09:15:53 UTC

Updated at

2022-09-02 09:15:53 UTC

NP-MRD ID

NP0152731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid

Description

(2Z)-4-[(1R,2R,15S,16R,17R,19S)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]Docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. (2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid is found in Garcinia hanburyi. Based on a literature review very few articles have been published on (2Z)-4-[(1R,2R,15S,16R,17R,19S)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]Docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211152D          

 43 48  0  0  1  0            999 V2000
    2.9125    3.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    1.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8106    0.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5982    1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    2.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411    1.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 43  1  0  0  0  0
M  END

     RDKit          3D

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  4 48  1  1
M  END


  Mrv1652309022211152D          

 43 48  0  0  1  0            999 V2000
    2.9125    3.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9845    2.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411    1.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -3.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.1726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8356   -0.3833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8626    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.3547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9285    0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    1.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    0.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7437   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -3.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -1.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -0.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231   -1.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234   -0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  6  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 11 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
 42 43  2  0  0  0  0
 10 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@H]2C[C@@H]3C(C)(C)O[C@](C\C=C(\C)C(O)=O)(C2=O)[C@@]32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C(=O)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/b17-11-/t20-,21-,23+,28-,33-,34-/m1/s1

> <INCHI_KEY>
YWPUDSYPVZVGNW-XHPNYCGVSA-N

> <FORMULA>
C34H40O9

> <MOLECULAR_WEIGHT>
592.685

> <EXACT_MASS>
592.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.9967870978592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[(1R,2R,15S,16R,17R,19S)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.7639243396666675

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.353997081006693

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6874774424430456

> <JCHEM_PKA_STRONGEST_BASIC>
-3.83118008890941

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
160.6728

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[(1R,2R,15S,16R,17R,19S)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid

> <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       5.437   6.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.333   4.807   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.308   3.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.113   1.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.583   2.395   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.304   3.827   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.624   1.221   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.108   1.634   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.650   3.150   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.207   0.556   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.823  -0.935   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.340  -1.349   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.183  -3.071   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.828  -4.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.919  -5.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.541  -7.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.388  -5.608   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.240  -0.270   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.678  -0.613   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.330   0.322   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.293  -0.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.343   1.016   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.889   2.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.600   1.658   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.096   2.209   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.468   0.294   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.121  -1.544   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.273  -2.592   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.946  -4.096   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.085  -5.132   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.479  -4.565   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.151  -6.070   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.340  -3.529   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.166  -0.665   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.176  -1.845   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.821  -2.956   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.889  -3.581   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.923  -2.013   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.407  -1.600   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.827  -3.183   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.030  -1.813   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.790  -0.109   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.691   0.969   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   43                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12    7   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    4   21   26                                             
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22    3   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20   27   34                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   26   35                                                       
CONECT   35   34   21   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   11   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   10                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(2Z)-4-[(1R,2R,15S,16R,17R,19S)-12-Hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0,.0,.0,.0,]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate	Generator

Chemical Formula

C₃₄H₄₀O₉

Average Mass

592.6850 Da

Monoisotopic Mass

592.26723 Da

IUPAC Name

(2Z)-4-[(1R,2R,15S,16R,17R,19S)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H]2C[C@@H]3C(C)(C)O[C@](C\C=C(\C)C(O)=O)(C2=O)[C@@]32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C(=O)[C@@H]12

InChI Identifier

InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/b17-11-/t20-,21-,23+,28-,33-,34-/m1/s1

InChI Key

YWPUDSYPVZVGNW-XHPNYCGVSA-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 hanburyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Oxepane
Benzenoid
Vinylogous acid
Tetrahydrofuran
Ketone
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	4.27	ALOGPS
logP	5.76	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	160.67 m³·mol⁻¹	ChemAxon
Polarizability	63 Å³	ChemAxon
Number of Rings	6	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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162842658

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid (NP0152731)

MOL for NP0152731 ((2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0152731 ((2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0152731 ((2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0152731 ((2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid)

PDB for NP0152731 ((2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0152731 ((2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid)

SMILES for NP0152731 ((2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid)

INCHI for NP0152731 ((2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid)

Structure for NP0152731 ((2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid)

3D Structure for NP0152731 ((2z)-4-[(1r,2r,15s,16r,17r,19s)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoic acid)