NP-MRD: Showing NP-Card for methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate (NP0310996)

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Record Information

Version

2.0

Created at

2022-09-11 06:41:46 UTC

Updated at

2022-09-11 06:41:46 UTC

NP-MRD ID

NP0310996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate

Description

Methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-2,15-dien-12-yl]acetate belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate is found in Hortia oreadica. Based on a literature review very few articles have been published on methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-2,15-dien-12-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112208412D          

 35 39  0  0  0  0            999 V2000
   -0.3486   -6.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -6.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -4.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -3.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -4.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906   -3.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -2.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
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 13 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

     RDKit          3D

 67 71  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112208412D          

 35 39  0  0  0  0            999 V2000
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 23 27  2  0  0  0  0
 22 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 13 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)C(OC3(C)C4=CC(=O)OC(C5=COC=C5)C4(C)CCC23O)=CC(=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O8/c1-23(2)16(11-20(29)32-6)25(4)19(13-18(23)28)35-26(5)17-12-21(30)34-22(15-7-10-33-14-15)24(17,3)8-9-27(25,26)31/h7,10,12-14,16,22,31H,8-9,11H2,1-6H3

> <INCHI_KEY>
CSJFWPRZNAQWMC-UHFFFAOYSA-N

> <FORMULA>
C27H32O8

> <MOLECULAR_WEIGHT>
484.545

> <EXACT_MASS>
484.20971799

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.73750426602965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,15-dien-12-yl]acetate

> <JCHEM_LOGP>
2.9878276589999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.114544513433898

> <JCHEM_PKA_STRONGEST_BASIC>
-2.884254988390628

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000002

> <JCHEM_REFRACTIVITY>
125.67449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl [6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,15-dien-12-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.651 -12.273   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.645 -11.440   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.572  -9.902   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.797  -9.196   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.867  -9.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.794  -7.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.425  -6.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.032  -8.296   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.102  -6.631   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.352  -5.287   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.017  -4.582   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.648  -4.455   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.016  -5.161   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.457  -4.616   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.420  -5.817   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.126  -4.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.958  -5.905   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.803  -4.618   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.340  -4.706   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.185  -3.418   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.033  -6.081   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.188  -7.369   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.880  -8.744   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.400  -8.992   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.634 -10.515   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.258 -11.207   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.174 -10.113   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.650  -7.281   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.343  -8.656   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.805  -8.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.268  -8.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.575  -7.105   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.600  -8.297   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.090  -6.699   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.841  -8.219   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   32                                             
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28   22   17   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   15   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   13    6   35                                             
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0,.0,]heptadeca-2,15-dien-12-yl]acetic acid	Generator

Chemical Formula

C₂₇H₃₂O₈

Average Mass

484.5450 Da

Monoisotopic Mass

484.20972 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)C(OC3(C)C4=CC(=O)OC(C5=COC=C5)C4(C)CCC23O)=CC(=O)C1(C)C

InChI Identifier

InChI=1S/C27H32O8/c1-23(2)16(11-20(29)32-6)25(4)19(13-18(23)28)35-26(5)17-12-21(30)34-22(15-7-10-33-14-15)24(17,3)8-9-27(25,26)31/h7,10,12-14,16,22,31H,8-9,11H2,1-6H3

InChI Key

CSJFWPRZNAQWMC-UHFFFAOYSA-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
Hortia oreadica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Cyclohexenone
Dihydropyranone
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Furan
Cyclic alcohol
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
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

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

162820478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate (NP0310996)

MOL for NP0310996 (methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate)

3D MOL for NP0310996 (methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate)

3D SDF for NP0310996 (methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate)

3D-SDF for NP0310996 (methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate)

PDB for NP0310996 (methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate)

3D PDB for NP0310996 (methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate)

SMILES for NP0310996 (methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate)

INCHI for NP0310996 (methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate)

Structure for NP0310996 (methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate)

3D Structure for NP0310996 (methyl 2-[6-(furan-3-yl)-10-hydroxy-1,7,11,13,13-pentamethyl-4,14-dioxo-5,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,15-dien-12-yl]acetate)