NP-MRD: Showing NP-Card for (2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid (NP0199543)

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Record Information

Version

2.0

Created at

2022-09-04 18:12:17 UTC

Updated at

2022-09-04 18:12:18 UTC

NP-MRD ID

NP0199543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid

Description

(2Z)-4-[(1R,2R,7R,16S,18S)-11-hydroxy-10-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]Henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. (2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid is found in Garcinia acuminata. Based on a literature review very few articles have been published on (2Z)-4-[(1R,2R,7R,16S,18S)-11-hydroxy-10-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]Henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220122D          

 44 49  0  0  1  0            999 V2000
    8.8792    3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270    3.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042220122D          

 44 49  0  0  1  0            999 V2000
    8.8792    3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270    3.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327    4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    2.5117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1875    1.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    1.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    3.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688   -0.1517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3379   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    0.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1650    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    1.2038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1043    1.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -0.2899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6194   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -0.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -0.0356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9355   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -2.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -2.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    0.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    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
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  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  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  1  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  2  0  0  0  0
 22 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0199543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]12C[C@@H]3C(C)(C)O[C@](C\C=C(\C)C(O)=O)(C1=O)[C@@]31OC3=C(C(O)=C(C[C@H](O)C(C)=C)C4=C3C(C)(C)[C@@H](C)O4)C(=O)C1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O10/c1-15(2)20(35)12-18-24(36)22-25(37)19-13-32(41-9)14-21-31(7,8)44-33(29(32)40,11-10-16(3)28(38)39)34(19,21)43-27(22)23-26(18)42-17(4)30(23,5)6/h10,13,17,20-21,35-36H,1,11-12,14H2,2-9H3,(H,38,39)/b16-10-/t17-,20+,21-,32-,33-,34+/m1/s1

> <INCHI_KEY>
HNSYUDVBSKCUEM-ZLQYVBNTSA-N

> <FORMULA>
C34H40O10

> <MOLECULAR_WEIGHT>
608.684

> <EXACT_MASS>
608.262147488

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.45891299057807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[(1R,2R,7R,16S,18S)-11-hydroxy-10-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0^{2,14}.0^{2,18}.0^{4,12}.0^{5,9}]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid

> <JCHEM_LOGP>
4.910055667333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.13584416123289

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.801340648360987

> <JCHEM_PKA_STRONGEST_BASIC>
-3.051743431698295

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
160.69810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[(1R,2R,7R,16S,18S)-11-hydroxy-10-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0^{2,14}.0^{2,18}.0^{4,12}.0^{5,9}]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      16.574   6.123   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.984   6.042   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.434   7.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.094   4.688   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.283   3.618   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.476   4.422   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.071   3.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.626   4.078   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.494   5.679   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.443   3.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.706   1.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.152   1.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.335   2.030   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.638   1.210   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.262  -0.283   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.697  -1.038   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.725  -0.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.148  -1.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.682  -1.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.443   0.634   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.789   0.822   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.908   2.487   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.561   3.382   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.454   2.247   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.061   3.184   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.471   4.676   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.508   1.063   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.270  -0.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.890  -2.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.756  -3.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.133  -3.669   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.455  -1.506   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.178  -0.066   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.480  -1.365   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.790  -0.283   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.349  -1.163   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.118   0.277   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.234  -2.875   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.031  -3.984   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.955  -4.364   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.826   0.811   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.253   0.401   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.993   3.670   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.762   5.266   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   43                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   12   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22   28   33                                             
CONECT   22   21   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27   41                                             
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   21   34   41                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   33   24   42                                                  
CONECT   42   41                                                            
CONECT   43   22   10   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
(2Z)-4-[(1R,2R,7R,16S,18S)-11-Hydroxy-10-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0,.0,.0,.0,]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoate	Generator

Chemical Formula

C₃₄H₄₀O₁₀

Average Mass

608.6840 Da

Monoisotopic Mass

608.26215 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@]12C[C@@H]3C(C)(C)O[C@](C\C=C(\C)C(O)=O)(C1=O)[C@@]31OC3=C(C(O)=C(C[C@H](O)C(C)=C)C4=C3C(C)(C)[C@@H](C)O4)C(=O)C1=C2

InChI Identifier

InChI=1S/C34H40O10/c1-15(2)20(35)12-18-24(36)22-25(37)19-13-32(41-9)14-21-31(7,8)44-33(29(32)40,11-10-16(3)28(38)39)34(19,21)43-27(22)23-26(18)42-17(4)30(23,5)6/h10,13,17,20-21,35-36H,1,11-12,14H2,2-9H3,(H,38,39)/b16-10-/t17-,20+,21-,32-,33-,34+/m1/s1

InChI Key

HNSYUDVBSKCUEM-ZLQYVBNTSA-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 acuminata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Monoterpenoid
Aromatic monoterpenoid
Coumaran
Aryl ketone
Cyclohexenone
Oxepane
Alkyl aryl ether
Benzenoid
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Ketone
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.91	ChemAxon
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	160.7 m³·mol⁻¹	ChemAxon
Polarizability	64.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

162918433

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,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid (NP0199543)

MOL for NP0199543 ((2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0199543 ((2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0199543 ((2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0199543 ((2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid)

PDB for NP0199543 ((2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0199543 ((2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid)

SMILES for NP0199543 ((2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid)

INCHI for NP0199543 ((2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid)

Structure for NP0199543 ((2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid)

3D Structure for NP0199543 ((2z)-4-[(1r,2r,7r,16s,18s)-11-hydroxy-10-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0²,¹⁴.0²,¹⁸.0⁴,¹².0⁵,⁹]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid)