NP-MRD: Showing NP-Card for (6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione (NP0238969)

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Record Information

Version

2.0

Created at

2022-09-06 22:27:46 UTC

Updated at

2022-09-06 22:27:46 UTC

NP-MRD ID

NP0238969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione

Description

(6AR)-9-[(1Z,4E,6E,8R)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2S)-2-hydroxypropyl]-6a-methyl-6H,6aH,8H-furo[2,3-h]isochromene-6,8-dione belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione is found in Creosphaeria sassafras. Based on a literature review very few articles have been published on (6aR)-9-[(1Z,4E,6E,8R)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2S)-2-hydroxypropyl]-6a-methyl-6H,6aH,8H-furo[2,3-h]isochromene-6,8-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200272D          

 34 36  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309072200272D          

 34 36  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0238969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)\C=C(/C)\C=C\C(=O)\C=C(/O)C1=C2C3=COC(C[C@H](C)O)=CC3=CC(=O)[C@]2(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,28,30H,6,10H2,1-5H3/b8-7+,16-9+,22-13-/t15-,17+,27+/m1/s1

> <INCHI_KEY>
FWTGCDREDHTRMA-DQLOCCNHSA-N

> <FORMULA>
C27H30O7

> <MOLECULAR_WEIGHT>
466.53

> <EXACT_MASS>
466.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.800711171800174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR)-9-[(1Z,4E,6E,8R)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2S)-2-hydroxypropyl]-6a-methyl-6H,6aH,8H-furo[2,3-h]isochromene-6,8-dione

> <JCHEM_LOGP>
2.923210650666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.5248776934807

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.343682006502302

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5692185093964364

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
134.3208

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6aR)-9-[(1Z,4E,6E,8R)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2S)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      13.246  -0.397   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.767  -0.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.655   0.239   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.023   1.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.177  -0.191   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.065   0.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.432   2.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.586   0.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.475   1.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.996   1.081   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.884   2.146   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.629  -0.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.150  -0.845   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.038   0.221   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.783  -2.341   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.777  -3.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.316  -3.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.128  -2.256   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.667  -2.304   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.395  -3.661   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.934  -3.709   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.662  -5.066   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.851  -6.375   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.201  -5.114   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.584  -4.970   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.044  -4.922   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.233  -6.231   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.694  -6.183   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.883  -7.492   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.966  -4.826   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.022  -6.043   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.470  -4.459   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.357  -2.923   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.952  -2.111   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   33                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   16   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   15   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₇

Average Mass

466.5300 Da

Monoisotopic Mass

466.19915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)\C=C(/C)\C=C\C(=O)\C=C(/O)C1=C2C3=COC(C[C@H](C)O)=CC3=CC(=O)[C@]2(C)OC1=O

InChI Identifier

InChI=1S/C27H30O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,28,30H,6,10H2,1-5H3/b8-7+,16-9+,22-13-/t15-,17+,27+/m1/s1

InChI Key

FWTGCDREDHTRMA-DQLOCCNHSA-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
Creosphaeria sassafras	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Alpha-acyloxy ketone
Cyclohexenone
2-furanone
Pyran
Acryloyl-group
Vinylogous acid
Dihydrofuran
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Enol
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

163050065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione (NP0238969)

MOL for NP0238969 ((6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione)

3D MOL for NP0238969 ((6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione)

3D SDF for NP0238969 ((6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione)

3D-SDF for NP0238969 ((6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione)

PDB for NP0238969 ((6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione)

3D PDB for NP0238969 ((6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione)

SMILES for NP0238969 ((6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione)

INCHI for NP0238969 ((6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione)

Structure for NP0238969 ((6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione)

3D Structure for NP0238969 ((6ar)-9-[(1z,4e,6e,8r)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trien-1-yl]-3-[(2s)-2-hydroxypropyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione)