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Showing NP-Card for 6-Hydroxyenterodiol (NP0339464)

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Record Information
Version2.0
Created at2024-09-11 21:58:59 UTC
Updated at2024-09-11 21:59:00 UTC
NP-MRD IDNP0339464
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Hydroxyenterodiol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339464 (6-Hydroxyenterodiol)


  Mrv2104 05272300312D          

 23 24  0  0  0  0            999 V2000
    2.4964    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
Download

3D MOL for NP0339464 (6-Hydroxyenterodiol)

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3D SDF for NP0339464 (6-Hydroxyenterodiol)

  Mrv2104 05272300312D          

 23 24  0  0  0  0            999 V2000
    2.4964    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1/C18H22O5/c19-10-14(6-12-2-1-3-16(21)7-12)15(11-20)8-13-9-17(22)4-5-18(13)23/h1-5,7,9,14-15,19-23H,6,8,10-11H2

> <INCHI_KEY>
IIIPQSPGJDLZTP-UHFFFAOYNA-N

> <FORMULA>
C18H22O5

> <MOLECULAR_WEIGHT>
318.369

> <EXACT_MASS>
318.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49083341631028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,4-diol

> <JCHEM_LOGP>
2.344638292333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.279403485064828

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.653043946519064

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032100043879103

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
88.3415

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339464 (6-Hydroxyenterodiol)
Download
PDB for NP0339464 (6-Hydroxyenterodiol)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       4.660   0.948   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.993   0.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.993  -1.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.660  -2.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.326  -1.362   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.326   0.178   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.992   0.948   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.659   0.178   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.675   0.948   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.009   0.178   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.342   0.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.676   0.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.010   0.948   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.010   2.488   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.676   3.258   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.342   2.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.659  -1.362   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.675  -2.132   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.675   2.488   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.659   3.258   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.327   0.948   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.343   0.178   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.009   3.258   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   23                                                  
CONECT   17    8   18                                                       
CONECT   18   17                                                            
CONECT   19    9   20                                                       
CONECT   20   19                                                            
CONECT   21    2                                                            
CONECT   22   13                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

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3D PDB for NP0339464 (6-Hydroxyenterodiol)
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SMILES for NP0339464 (6-Hydroxyenterodiol)
OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC(O)=CC=C1O
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INCHI for NP0339464 (6-Hydroxyenterodiol)
InChI=1/C18H22O5/c19-10-14(6-12-2-1-3-16(21)7-12)15(11-20)8-13-9-17(22)4-5-18(13)23/h1-5,7,9,14-15,19-23H,6,8,10-11H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H22O5
Average Mass318.3690 Da
Monoisotopic Mass318.14672 Da
IUPAC Name2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,4-diol
Traditional Name2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,4-diol
CAS Registry NumberNot Available
SMILES
OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC(O)=CC=C1O
InChI Identifier
InChI=1/C18H22O5/c19-10-14(6-12-2-1-3-16(21)7-12)15(11-20)8-13-9-17(22)4-5-18(13)23/h1-5,7,9,14-15,19-23H,6,8,10-11H2
InChI KeyIIIPQSPGJDLZTP-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.34ChemAxon
pKa (Strongest Acidic)9.65ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity88.34 m³·mol⁻¹ChemAxon
Polarizability33.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available