NP-MRD: Showing NP-Card for 6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one (NP0329038)

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Record Information

Version

2.0

Created at

2022-09-12 13:02:11 UTC

Updated at

2022-09-12 13:02:11 UTC

NP-MRD ID

NP0329038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one

Description

6-Hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-octahydro-1H-inden-4-one belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one is found in Cystoseira baccata. Based on a literature review very few articles have been published on 6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-octahydro-1H-inden-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215022D          

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 25 27  1  0  0  0  0
 15 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
  9 33  2  0  0  0  0
  3 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(O)C(CC=C(C)CC2(O)CC3(C)CCCC3(C)C(=O)C2CC(C)(C)O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O5/c1-18(9-10-20-14-21(33-7)13-19(2)23(20)29)15-28(32)17-26(5)11-8-12-27(26,6)24(30)22(28)16-25(3,4)31/h9,13-14,22,29,31-32H,8,10-12,15-17H2,1-7H3

> <INCHI_KEY>
WACUKVKVDBBXHA-UHFFFAOYSA-N

> <FORMULA>
C28H42O5

> <MOLECULAR_WEIGHT>
458.639

> <EXACT_MASS>
458.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.853718394825705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-octahydro-1H-inden-4-one

> <JCHEM_LOGP>
5.376554224333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.118595626605615

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.110231647732263

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6389648947008464

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
132.7662

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1H-inden-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       7.233  -8.167   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.760  -6.720   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.770  -5.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.254  -5.808   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.264  -4.628   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.747  -4.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.790  -3.181   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.801  -2.001   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.307  -2.913   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.834  -1.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.844  -0.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.371   1.161   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.887   1.428   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.381   2.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.391   0.626   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.036   0.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.036   5.144   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.738   5.923   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.658   5.923   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.198   7.463   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.297  -4.093   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   27                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   15   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₅

Average Mass

458.6390 Da

Monoisotopic Mass

458.30322 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(O)C(CC=C(C)CC2(O)CC3(C)CCCC3(C)C(=O)C2CC(C)(C)O)=C1

InChI Identifier

InChI=1S/C28H42O5/c1-18(9-10-20-14-21(33-7)13-19(2)23(20)29)15-28(32)17-26(5)11-8-12-27(26,6)24(30)22(28)16-25(3,4)31/h9,13-14,22,29,31-32H,8,10-12,15-17H2,1-7H3

InChI Key

WACUKVKVDBBXHA-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
Gongolaria baccata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
4-alkoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
O-cresol
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Ketone
Ether
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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

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

72726492

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one (NP0329038)

MOL for NP0329038 (6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one)

3D MOL for NP0329038 (6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one)

3D SDF for NP0329038 (6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one)

3D-SDF for NP0329038 (6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one)

PDB for NP0329038 (6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one)

3D PDB for NP0329038 (6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one)

SMILES for NP0329038 (6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one)

INCHI for NP0329038 (6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one)

Structure for NP0329038 (6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one)

3D Structure for NP0329038 (6-hydroxy-5-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-en-1-yl]-3a,7a-dimethyl-tetrahydro-1h-inden-4-one)