NP-MRD: Showing NP-Card for 10-Ketomelleolide I (NP0332882)

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Record Information

Version

2.0

Created at

2024-05-01 18:15:34 UTC

Updated at

2024-09-03 04:20:34 UTC

NP-MRD ID

NP0332882

Natural Product DOI

https://doi.org/10.57994/2161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-Ketomelleolide I

Description

10-Ketomelleolide I belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. 10-Ketomelleolide I was first documented in 2024 (PMID: 38390787). Based on a literature review very few articles have been published on 10-Ketomelleolide I.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01132320522D          

 34 37  0  0  1  0            999 V2000
   -0.4133   -1.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -1.6963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    0.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -0.4336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4079    0.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8032    0.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404    2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    0.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5165    0.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -0.6627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2455   -1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -2.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -0.6934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0897   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.1322    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 15 14  1  1  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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 29  1  0  0  0  0
 25 30  2  0  0  0  0
 24 31  1  1  0  0  0
 32 24  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 15 34  1  0  0  0  0
M  END


  Mrv2104 01132320522D          

 34 37  0  0  1  0            999 V2000
   -0.4133   -1.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -1.6963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    0.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -0.4336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4079    0.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8032    0.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404    2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    0.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5165    0.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -0.6627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2455   -1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -2.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -0.6934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0897   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.1322    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 15 14  1  1  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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 29  1  0  0  0  0
 25 30  2  0  0  0  0
 24 31  1  1  0  0  0
 32 24  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)C(=O)[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(C)C(Cl)=C(OC)C=C3O)[C@@]1(O)C(CO)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,12,16,18,26-27,30H,8-10H2,1-5H3/t12-,16-,18-,23-,24+/m1/s1

> <INCHI_KEY>
ZTCZXXJDUWRXDA-CYDRIEHFSA-N

> <FORMULA>
C24H29ClO7

> <MOLECULAR_WEIGHT>
464.94

> <EXACT_MASS>
464.160181

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.71202924490448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,2aS,4aS,7aS,7bR)-2a-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-7-oxo-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

> <JCHEM_LOGP>
4.132304265333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.918979977368908

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.325421086637142

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7660125225015886

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
119.03589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2aS,4aS,7aS,7bR)-2a-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-7-oxo-1H,2H,4aH,5H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JAN-23         0                                  
HETATM    1  O   UNK     0      -0.771  -3.067   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.225  -1.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.726  -1.252   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.774  -2.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.321  -3.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.275  -2.038   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -6.323  -3.166   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      -5.729  -0.566   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.230  -0.223   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.684   1.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.681   0.563   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.180   0.220   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.132   1.348   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.177  -0.466   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.324  -0.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.628   0.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.499   1.057   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.348   1.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.529   2.675   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.249   4.037   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.887   1.428   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.706   0.124   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       6.564   1.403   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       4.986  -1.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.058  -2.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.441  -1.664   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.971  -3.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.934  -1.288   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.223  -0.140   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.794  -3.860   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       4.167   0.067   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       3.447  -1.294   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.901  -2.766   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.143  -2.113   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   18   32                                             
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25   31   32                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   22                                                       
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   24   16   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   15                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₉ClO₇

Average Mass

464.9400 Da

Monoisotopic Mass

464.16018 Da

IUPAC Name

(2R,2aS,4aS,7aS,7bR)-2a-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-7-oxo-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

Traditional Name

(2R,2aS,4aS,7aS,7bR)-2a-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-7-oxo-1H,2H,4aH,5H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)C(=O)[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(C)C(Cl)=C(OC)C=C3O)[C@@]1(O)C(CO)=C2

InChI Identifier

InChI=1S/C24H29ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,12,16,18,26-27,30H,8-10H2,1-5H3/t12-,16-,18-,23-,24+/m1/s1

InChI Key

ZTCZXXJDUWRXDA-CYDRIEHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C3D6O, experimental)	sebastian.pfuetze@helmholtz-hzi.de	Helmholtz-centre for infection research	Sebastian Pfütze	2024-05-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C3D6O, experimental)	sebastian.pfuetze@helmholtz-hzi.de	Helmholtz-centre for infection research	Sebastian Pfütze	2024-05-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C3D6O, experimental)	sebastian.pfuetze@helmholtz-hzi.de	Helmholtz-centre for infection research	Sebastian Pfütze	2024-05-01	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	sebastian.pfuetze@helmholtz-hzi.de	Helmholtz-centre for infection research	Sebastian Pfütze	2024-05-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C3D6O, experimental)	sebastian.pfuetze@helmholtz-hzi.de	Helmholtz-centre for infection research	Sebastian Pfütze	2024-05-01	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	sebastian.pfuetze@helmholtz-hzi.de	Helmholtz-centre for infection research	Sebastian Pfütze	2024-05-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	sebastian.pfuetze@helmholtz-hzi.de	Helmholtz-centre for infection research	Sebastian Pfütze	2024-05-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)	sebastian.pfuetze@helmholtz-hzi.de	Helmholtz-centre for infection research	Sebastian Pfütze	2024-05-01	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Armillaria ostoyae		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as melleolides and analogues. These are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Salicylic acid or derivatives
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
4-chlorophenol
M-cresol
4-halophenol
Benzoyl
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Fatty acid ester
Chlorobenzene
Alkyl aryl ether
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Ketone
Cyclobutanol
Carboxylic acid ester
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.13	ChemAxon
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.04 m³·mol⁻¹	ChemAxon
Polarizability	47.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pfutze S, Charria-Giron E, Schulzke E, Toshe R, Khonsanit A, Franke R, Surup F, Bronstrup M, Stadler M: Depicting the Chemical Diversity of Bioactive Meroterpenoids Produced by the Largest Organism on Earth. Angew Chem Int Ed Engl. 2024 Apr 15;63(16):e202318505. doi: 10.1002/anie.202318505. Epub 2024 Mar 14. [PubMed:38390787 ]
DOI: 10.1002/anie.202318505

Showing NP-Card for 10-Ketomelleolide I (NP0332882)

MOL for NP0332882 (10-Ketomelleolide I)

3D MOL for NP0332882 (10-Ketomelleolide I)

3D SDF for NP0332882 (10-Ketomelleolide I)

3D-SDF for NP0332882 (10-Ketomelleolide I)

PDB for NP0332882 (10-Ketomelleolide I)

3D PDB for NP0332882 (10-Ketomelleolide I)

SMILES for NP0332882 (10-Ketomelleolide I)

INCHI for NP0332882 (10-Ketomelleolide I)

Structure for NP0332882 (10-Ketomelleolide I)

3D Structure for NP0332882 (10-Ketomelleolide I)