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Showing NP-Card for phenanthren-1-ylmethanol (NP0154119)

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Record Information
Version2.0
Created at2022-09-02 10:53:08 UTC
Updated at2022-09-02 10:53:08 UTC
NP-MRD IDNP0154119
Secondary Accession NumbersNone
Natural Product Identification
Common Namephenanthren-1-ylmethanol
Description(Hydroxymethyl)phenanthrene belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review a small amount of articles have been published on (Hydroxymethyl)phenanthrene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0154119 (phenanthren-1-ylmethanol)


  Mrv1652309022212532D          

 16 18  0  0  0  0            999 V2000
    4.8395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
Download

3D MOL for NP0154119 (phenanthren-1-ylmethanol)

     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.0657   -1.2635    0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -1.2669   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -0.1172   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    1.1604   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    2.2172   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    1.9966   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    0.6821   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -0.3595    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -1.6750    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.9152    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.9002    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -1.1550    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688   -0.0604    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    1.2105   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    1.4380   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.4120    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -1.5012    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -0.9552   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -2.1672   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385    1.4066   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    3.2441   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    2.8559   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -2.4776    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -2.9246    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -2.1486    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431   -0.2732    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    2.0807   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    2.4566   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  7  8  1  0
 16 11  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
  6 22  1  0
  5 21  1  0
  4 20  1  0
M  END
Download

3D SDF for NP0154119 (phenanthren-1-ylmethanol)


  Mrv1652309022212532D          

 16 18  0  0  0  0            999 V2000
    4.8395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154119

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=C2C=CC3=CC=CC=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O/c16-10-12-5-3-7-15-13-6-2-1-4-11(13)8-9-14(12)15/h1-9,16H,10H2

> <INCHI_KEY>
XXDNQIGMWSPXAO-UHFFFAOYSA-N

> <FORMULA>
C15H12O

> <MOLECULAR_WEIGHT>
208.26

> <EXACT_MASS>
208.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.522955135560753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(phenanthren-1-yl)methanol

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.1848495619999997

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.137871341020066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7384950754378217

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.77430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenanthren-1-ylmethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0154119 (phenanthren-1-ylmethanol)

Download
PDB for NP0154119 (phenanthren-1-ylmethanol)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       9.034  -1.897   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+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                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11    7                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

Download
3D PDB for NP0154119 (phenanthren-1-ylmethanol)
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SMILES for NP0154119 (phenanthren-1-ylmethanol)
OCC1=C2C=CC3=CC=CC=C3C2=CC=C1
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INCHI for NP0154119 (phenanthren-1-ylmethanol)
InChI=1S/C15H12O/c16-10-12-5-3-7-15-13-6-2-1-4-11(13)8-9-14(12)15/h1-9,16H,10H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H12O
Average Mass208.2600 Da
Monoisotopic Mass208.08882 Da
IUPAC Name(phenanthren-1-yl)methanol
Traditional Namephenanthren-1-ylmethanol
CAS Registry NumberNot Available
SMILES
OCC1=C2C=CC3=CC=CC=C3C2=CC=C1
InChI Identifier
InChI=1S/C15H12O/c16-10-12-5-3-7-15-13-6-2-1-4-11(13)8-9-14(12)15/h1-9,16H,10H2
InChI KeyXXDNQIGMWSPXAO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenanthrenes and derivatives  
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives  
Alternative Parents
Substituents
  • Phenanthrene
    • 

  • Naphthalene
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP3.38ALOGPS
logP3.18ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.77 m³·mol⁻¹ChemAxon
Polarizability23.52 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15235791  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20293786  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]