Np mrd loader

Showing NP-Card for Mellein (NP0137380)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-05-30 16:50:47 UTC
Updated at2022-05-30 16:50:47 UTC
NP-MRD IDNP0137380
Secondary Accession NumbersNone
Natural Product Identification
Common NameMellein
Description Mellein is found in Annulohypoxylon squamulosum, Arthrinium arundinis, Aspergillus melleus, Aspergillus ochraceus, Camponotus silvicola, Camponotus vagus, Ficus subcuneata, Garcinia bancana, Garcinia mangostana, Ipomoea pes-caprae, Lasiodiplodia theobromae, Marasmiellus ramealis, Microcera larvarum, Millettia leucantha, Mycetinis alliaceus, Parastagonospora nodorum, Pezicula livida, Phomopsis velata, Picea glauca, Plenodomus tracheiphilus, Rhytidoponera chalybaea, Scutellaria baicalensis, Tagetes lucida, Theobroma cacao and Xylaria longiana.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0137380 (Mellein)


  Mrv0541 02241220522D          

 13 14  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 12  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
M  END
Download

3D MOL for NP0137380 (Mellein)

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.3965    0.2406    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    0.3420   -0.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2161   -0.8228    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -0.6303    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -1.7283    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -1.5975   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.3399   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.7689   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021    2.0488   -0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    0.6014   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    1.7704   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    2.9228   -0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    1.5862    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    1.0901    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.7147    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    0.1824    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.2074   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -1.0112    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -1.7440   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.7098    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -2.4797   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -0.2060   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    2.2234   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 10  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  6
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
M  END
Download

3D SDF for NP0137380 (Mellein)


  Mrv0541 02241220522D          

 13 14  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 12  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0137380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC2=CC=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1

> <INCHI_KEY>
KWILGNNWGSNMPA-ZCFIWIBFSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.015170490824815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.5796209893333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.652553359850291

> <JCHEM_PKA_STRONGEST_BASIC>
-4.295219685147942

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.7926

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-8-hydroxy-3-methyl-3,4-dihydro-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0137380 (Mellein)

Download
PDB for NP0137380 (Mellein)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    2    6                                                  
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

Download
3D PDB for NP0137380 (Mellein)
Download
SMILES for NP0137380 (Mellein)
C[C@@H]1CC2=CC=CC(O)=C2C(=O)O1
Download
INCHI for NP0137380 (Mellein)
InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
(R)-MelleinChEMBL
Chemical FormulaC10H10O3
Average Mass178.1846 Da
Monoisotopic Mass178.06299 Da
IUPAC Name(3R)-8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
Traditional Name(3R)-8-hydroxy-3-methyl-3,4-dihydro-2-benzopyran-1-one
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC2=CC=CC(O)=C2C(=O)O1
InChI Identifier
InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1
InChI KeyKWILGNNWGSNMPA-ZCFIWIBFSA-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 Origin
Species NameSourceReference
Annulohypoxylon squamulosumLOTUS Database
Arthrinium arundinisLOTUS Database
Aspergillus melleusLOTUS Database
Aspergillus ochraceusLOTUS Database
Camponotus silvicolaLOTUS Database
Camponotus vagusLOTUS Database
Ficus subcuneataLOTUS Database
Garcinia bancanaLOTUS Database
Garcinia mangostanaLOTUS Database
Ipomoea pes-capraeLOTUS Database
Lasiodiplodia theobromaeLOTUS Database
Marasmiellus ramealisLOTUS Database
Microcera larvarumLOTUS Database
Millettia leucanthaLOTUS Database
Mycetinis alliaceusLOTUS Database
Parastagonospora nodorumLOTUS Database
Pezicula lividaLOTUS Database
Phomopsis velataLOTUS Database
Picea glaucaLOTUS Database
Plenodomus tracheiphilusLOTUS Database
Rhytidoponera chalybaeaLOTUS Database
Scutellaria baicalensisLOTUS Database
Tagetes lucidaLOTUS Database
Theobroma cacaoLOTUS Database
Xylaria longianaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzopyrans  
Sub Class2-benzopyrans  
Direct Parent2-benzopyrans  
Alternative Parents
Substituents
  • 2-benzopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Vinylogous acid
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP2.27ALOGPS
logP2.58ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.65ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.79 m³·mol⁻¹ChemAxon
Polarizability18.02 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 IDFDB000337  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMellein  
METLIN IDNot Available
PubChem Compound114679  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available