NP-MRD: Showing NP-Card for 1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione (NP0241298)

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Record Information

Version

2.0

Created at

2022-09-07 01:20:49 UTC

Updated at

2022-09-07 01:20:50 UTC

NP-MRD ID

NP0241298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione

Description

1,8-Dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]Nonadeca-13(18),14-diene-5,17-dione belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1,8-Dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]Nonadeca-13(18),14-diene-5,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507422D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241507422D          

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M  END
> <DATABASE_ID>
NP0241298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC2=C(CC3(O)C(C)(CCC4(O)C3(C)CCC(=O)OC4(C)C)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3

> <INCHI_KEY>
DSOGYBQXIUXXBY-UHFFFAOYSA-N

> <FORMULA>
C27H32O8

> <MOLECULAR_WEIGHT>
484.545

> <EXACT_MASS>
484.20971799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.85105890232845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.1271472093333355

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.60350929186908

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.900360420548722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5602896385289338

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
127.41359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      17.433   0.684   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.453  -0.504   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.934  -0.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.954  -1.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.435  -1.182   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.896   0.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.876   1.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.395   1.194   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.377   0.515   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.397  -0.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.879  -0.418   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.340   1.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.821   1.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.841   0.092   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.302   1.534   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.380  -1.351   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.919  -2.794   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.400  -2.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.881  -2.284   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.342  -0.841   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.454  -2.099   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.802  -0.816   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.639  -2.347   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.596  -1.461   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.138   0.404   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.230   1.899   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.958   2.879   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.628   2.544   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.005   1.853   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.322   0.346   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.532   1.872   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.899  -1.606   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.320   2.213   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.781   3.655   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.839   1.958   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   30                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   32                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   14   20   31                                             
CONECT   31   30                                                            
CONECT   32   16   11                                                       
CONECT   33   12   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    9                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₈

Average Mass

484.5450 Da

Monoisotopic Mass

484.20972 Da

IUPAC Name

1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione

Traditional Name

1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC2=C(CC3(O)C(C)(CCC4(O)C3(C)CCC(=O)OC4(C)C)O2)C(=O)O1

InChI Identifier

InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3

InChI Key

DSOGYBQXIUXXBY-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Caprolactone
Methoxybenzene
Alkyl aryl ether
Oxepane
Pyranone
Monocyclic benzene moiety
Pyran
Cyclic alcohol
Heteroaromatic compound
Vinylogous ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	2.8	ALOGPS
logP	2.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.41 m³·mol⁻¹	ChemAxon
Polarizability	51.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

LOTUS database [Link]

Showing NP-Card for 1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione (NP0241298)

MOL for NP0241298 (1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione)

3D MOL for NP0241298 (1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione)

3D SDF for NP0241298 (1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione)

3D-SDF for NP0241298 (1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione)

PDB for NP0241298 (1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione)

3D PDB for NP0241298 (1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione)

SMILES for NP0241298 (1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione)

INCHI for NP0241298 (1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione)

Structure for NP0241298 (1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione)

3D Structure for NP0241298 (1,8-dihydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]nonadeca-13(18),14-diene-5,17-dione)