NP-MRD: Showing NP-Card for 8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol (NP0312032)

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Record Information

Version

2.0

Created at

2022-09-11 08:27:42 UTC

Updated at

2022-09-11 08:27:43 UTC

NP-MRD ID

NP0312032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol

Description

8-(3-Hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3,7-diol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol is found in Tovomita brevistaminea. 8-(3-Hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3,7-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508232D          

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M  END

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  Mrv1533004241508232D          

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 17 27  1  0  0  0  0
 27 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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  0  0  0  0
 27 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0312032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(CC(CCC(C)=C)C(C)=C)C(O)=C(C(=O)C2=CC=CC(O)=C2)C2=C1CC(O)C(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O6/c1-16(2)11-12-18(17(3)4)14-21-26(33)24(25(32)19-9-8-10-20(30)13-19)28-22(27(21)34-7)15-23(31)29(5,6)35-28/h8-10,13,18,23,30-31,33H,1,3,11-12,14-15H2,2,4-7H3

> <INCHI_KEY>
SCLYNFTTXATYFJ-UHFFFAOYSA-N

> <FORMULA>
C29H36O6

> <MOLECULAR_WEIGHT>
480.601

> <EXACT_MASS>
480.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.4298153412179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3,7-diol

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
6.613429982333332

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.899852767642713

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.711371466387449

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3324043566929307

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
137.69879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol

> <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       9.597  -3.699   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.827  -2.365   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.287  -2.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.517  -3.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287  -5.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517  -6.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977  -6.366   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.897  -9.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897  -6.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.287  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.827  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.517  -9.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.977  -3.699   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.207  -5.033   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.207  -2.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -2.365   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.897  -3.699   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.897  -1.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.357  -1.032   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.413   0.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.357   1.636   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.897   1.636   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   2.969   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   0.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.977  -1.032   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.207   0.302   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.977   1.636   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.530   2.162   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.245   3.152   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.517   1.636   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.287   2.969   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.287   0.302   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.517  -1.032   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20                                                       
CONECT   27   17   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34    3   27                                                  
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₆

Average Mass

480.6010 Da

Monoisotopic Mass

480.25119 Da

IUPAC Name

8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3,7-diol

Traditional Name

8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol

CAS Registry Number

Not Available

SMILES

COC1=C(CC(CCC(C)=C)C(C)=C)C(O)=C(C(=O)C2=CC=CC(O)=C2)C2=C1CC(O)C(C)(C)O2

InChI Identifier

InChI=1S/C29H36O6/c1-16(2)11-12-18(17(3)4)14-21-26(33)24(25(32)19-9-8-10-20(30)13-19)28-22(27(21)34-7)15-23(31)29(5,6)35-28/h8-10,13,18,23,30-31,33H,1,3,11-12,14-15H2,2,4-7H3

InChI Key

SCLYNFTTXATYFJ-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
Tovomita brevistaminea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Vinylogous acid
Secondary alcohol
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	4.72	ALOGPS
logP	6.61	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.71	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.7 m³·mol⁻¹	ChemAxon
Polarizability	53.43 Å³	ChemAxon
Number of Rings	3	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

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

100943938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol (NP0312032)

MOL for NP0312032 (8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol)

3D MOL for NP0312032 (8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol)

3D SDF for NP0312032 (8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol)

3D-SDF for NP0312032 (8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol)

PDB for NP0312032 (8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol)

3D PDB for NP0312032 (8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol)

SMILES for NP0312032 (8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol)

INCHI for NP0312032 (8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol)

Structure for NP0312032 (8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol)

3D Structure for NP0312032 (8-(3-hydroxybenzoyl)-5-methoxy-2,2-dimethyl-6-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-1-benzopyran-3,7-diol)