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Showing NP-Card for 3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one (NP0326386)

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Record Information
Version2.0
Created at2022-09-12 07:53:25 UTC
Updated at2022-09-12 07:53:25 UTC
NP-MRD IDNP0326386
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one
Description3-Hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0326386 (3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one)


  Mrv1652309122209532D          

 25 26  0  0  0  0            999 V2000
    0.4822   -3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -4.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -5.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -5.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -3.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  2  0  0  0  0
 14 25  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
Download

3D MOL for NP0326386 (3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one)

Download
3D SDF for NP0326386 (3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one)

  Mrv1652309122209532D          

 25 26  0  0  0  0            999 V2000
    0.4822   -3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -4.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -5.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -5.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -3.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  2  0  0  0  0
 14 25  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)C(=O)CC1OCC2=C(O)C=CC(CC=C(C)C)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-4-5-6-7-18(23)19(24)12-20-21-15(9-8-14(2)3)10-11-17(22)16(21)13-25-20/h8,10-11,18,20,22-23H,4-7,9,12-13H2,1-3H3

> <INCHI_KEY>
SQKPJSAFJDLBGU-UHFFFAOYSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.54548740672464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one

> <JCHEM_LOGP>
4.737384755000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.404169940994063

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90860912446396

> <JCHEM_PKA_STRONGEST_BASIC>
-3.496048021502551

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
100.9318

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0326386 (3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one)
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PDB for NP0326386 (3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one)
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       0.900  -5.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.908  -6.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.421  -6.598   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.429  -7.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.941  -7.471   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.949  -8.635   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.445 -10.090   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.461  -8.344   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.470  -9.508   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.965  -6.889   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.957  -5.725   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.423  -5.856   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.824  -4.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.988  -3.429   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.018  -1.890   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.699  -1.094   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.366  -1.146   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.685  -1.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.655  -3.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.973  -4.276   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.322  -3.532   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.640  -4.328   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.988  -3.584   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.610  -5.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.306  -4.225   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   14   11                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

Download
3D PDB for NP0326386 (3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one)
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SMILES for NP0326386 (3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one)
CCCCCC(O)C(=O)CC1OCC2=C(O)C=CC(CC=C(C)C)=C12
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INCHI for NP0326386 (3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one)
InChI=1S/C21H30O4/c1-4-5-6-7-18(23)19(24)12-20-21-15(9-8-14(2)3)10-11-17(22)16(21)13-25-20/h8,10-11,18,20,22-23H,4-7,9,12-13H2,1-3H3
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SynonymsNot Available
Chemical FormulaC21H30O4
Average Mass346.4670 Da
Monoisotopic Mass346.21441 Da
IUPAC Name3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one
Traditional Name3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCC(O)C(=O)CC1OCC2=C(O)C=CC(CC=C(C)C)=C12
InChI Identifier
InChI=1S/C21H30O4/c1-4-5-6-7-18(23)19(24)12-20-21-15(9-8-14(2)3)10-11-17(22)16(21)13-25-20/h8,10-11,18,20,22-23H,4-7,9,12-13H2,1-3H3
InChI KeySQKPJSAFJDLBGU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Isocoumaran
    • 

  • Fatty alcohol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Monosaccharide
    • 

  • Acyloin
    • 

  • Alpha-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.74ChemAxon
pKa (Strongest Acidic)8.91ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity100.93 m³·mol⁻¹ChemAxon
Polarizability40.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163011298  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]