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Showing NP-Card for Proline (NP0023958)

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Record Information
Version1.0
Created at2021-04-08 15:39:11 UTC
Updated at2022-01-23 23:11:02 UTC
NP-MRD IDNP0023958
Secondary Accession NumbersNone
Natural Product Identification
Common NameProline
Description Proline is found in Vachellia pennatula, Acer pictum, Achillea collina, Aglaia rubiginosa, Agnorhiza invenusta, Anastatica hierochuntica, Annona ambotay, Anthemis auriculata, Antirrhinum majus, Arabidopsis thaliana, Argemone mexicana, Artemisia vulgaris, Artemisia xanthochroa, Astragalus falcatus, Baccharis genistelloides, Baccharis reticularia, Balanophora harlandii, Bauhinia purpurea, Brickellia vernicosa, Brucea javanica, Buddleja parviflora, Caenorhabditis elegans, Calicotome villosa, Chrysanthemum indicum, Chrysanthemum morifolium, Chrysanthemum zawadskii, Chrysothamnus viscidiflorus, Claviceps purpurea, Colchicum trigynum, Cota altissima, Cota palaestina, Croton steenkampianus, Cyclopia intermedia, Dalbergia melanoxylon, Dalbergia parviflora, Daphnia magna, Dracocephalum tanguticum, Euphorbia tithymaloides, Garcinia conrauana, Genista corsica, Larix gmelinii, Lates calcarifer, Lawsonia inermis, Limonium aureum, Limonium sinense, Lunaria annua, Lupinus albus, Medicago sativa, Millettia duchesnei, Origanum dictamnus, Panax ginseng, Paris fargesii, Patrinia rupestris, Peucephyllum schottii, Phlomis nissolii, Phyllanthus emblica, Pinus sibirica, Pogostemon stellatus, Populus tremula, Prunus campanulata, Prunus nipponica, Pseudo-nitzschia multistriata, Psorothamnus polydenius, Rhamnus disperma, Rhamnus pallasii, Rhodiola sachalinensis, Sarcophyte sanguinea, Scutellaria baicalensis, Selaginella labordei, Smilax corbularia, Solanum hindsianum, Spatholobus suberectus, Stellaria media, Synechococcus elongatus, Thymus vulgaris, Viscum coloratum, Wyethia angustifolia and Wyethia glabra. It was first documented in 2021 (PMID: 34732583).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0023958 (Proline)


  Mrv1652304212102262D          

 21 23  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    2.1434   -1.2375    0.0000 C   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
    1.4289   -2.4750    0.0000 O   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
    4.2868   -0.0000    0.0000 O   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
   -0.7145   -0.4125    0.0000 C   0  0  0  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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
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3D MOL for NP0023958 (Proline)

Download
3D SDF for NP0023958 (Proline)

  Mrv1652304212102262D          

 21 23  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    2.1434   -1.2375    0.0000 C   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
    1.4289   -2.4750    0.0000 O   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
    4.2868   -0.0000    0.0000 O   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
   -0.7145   -0.4125    0.0000 C   0  0  0  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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2

> <INCHI_KEY>
SBHXYTNGIZCORC-UHFFFAOYSA-N

> <FORMULA>
C15H12O6

> <MOLECULAR_WEIGHT>
288.255

> <EXACT_MASS>
288.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.21958679194387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.5315427286666665

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.053712609058152

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.847641206936137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.950235552435861

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
73.27069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eriodictyol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0023958 (Proline)
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PDB for NP0023958 (Proline)
HEADER    PROTEIN                                 21-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-APR-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9    1   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    6                                                            
CONECT   14    2   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0023958 (Proline)
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SMILES for NP0023958 (Proline)
OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(O)C=C1
Download
INCHI for NP0023958 (Proline)
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
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View in JSmol
Synonyms
ValueSource
573'5'-TetrahydroxyflavanoneChEMBL
Chemical FormulaC5H9NO2
Average Mass115.1305 Da
Monoisotopic Mass115.06333 Da
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Nameeriodictyol
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]1([H])N([H])C([H])([H])C([H])([H])C1([H])[H]
InChI Identifier
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChI KeyONIBWKKTOPOVIA-BYPYZUCNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-01-23View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, experimental)Ahselim2022-01-23View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Abramis bramaFooDB
Acacia pennatulaLOTUS Database
Acer pictum subsp. MonoLOTUS Database
Achillea collinaLOTUS Database
AcipenserFooDB
AcipenseridaeFooDB
Actinidia chinensisFooDB
AgaveFooDB
Aglaia rubiginosaLOTUS Database
Agnorhiza invenustaLOTUS Database
Allium ampeloprasumFooDB
Allium ascalonicumFooDB
Allium cepaFooDB
Allium fistulosumFooDB
Allium sativumFooDB
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Alosa sapidissimaFooDB
AmaranthusFooDB
Ananas comosusFooDB
Anarhichas lupusFooDB
Anastatica hierochunticaLOTUS Database
AnatidaeFooDB
Anethum graveolensFooDB
AnguillaFooDB
AnguilliformesFooDB
Annona ambotayLOTUS Database
Annona cherimolaFooDB
Anoplopoma fimbriaFooDB
Anthemis auriculataLOTUS Database
Antirrhinum majusLOTUS Database
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
Aplodinotus grunniensFooDB
Arabidopsis thalianaLOTUS Database
Arachis hypogaeaFooDB
Archosargus probatocephalusFooDB
Arctium lappaFooDB
Argemone mexicanaLOTUS Database
Artemisia vulgarisLOTUS Database
Artemisia xanthochroaLOTUS Database
Artocarpus heterophyllusFooDB
Asparagus officinalisFooDB
AstacideaFooDB
Astragalus falcatusLOTUS Database
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Baccharis genistelloidesLOTUS Database
Baccharis reticulariaLOTUS Database
Balanophora harlandiiLOTUS Database
Bauhinia purpureaLOTUS Database
Beta vulgarisFooDB
Bison bisonFooDB
BrachyuraFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. rapaFooDB
Brickellia vernicosaLOTUS Database
Brosimum alicastrumFooDB
Brosme brosmeFooDB
Brucea javanicaLOTUS Database
Bubalus bubalisFooDB
BuccinidaeFooDB
Buddleja parvifloraLOTUS Database
Caenorhabditis elegansLOTUS Database
Cajanus cajanFooDB
Calicotome villosaLOTUS Database
Callinectes sapidusFooDB
Canarium ovatumFooDB
Cancer magisterFooDB
Carica papaya L.FooDB
CaryaFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Castanea crenataFooDB
Castanea mollissimaFooDB
Castanea sativaFooDB
Catostomus commersoniiFooDB
CervidaeFooDB
Cervus canadensisFooDB
Chanos chanosFooDB
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chrysanthemum indicumLOTUS Database
Chrysanthemum morifoliumLOTUS Database
Chrysanthemum zawadskiiLOTUS Database
Chrysothamnus viscidiflorusLOTUS Database
Cicer arietinumFooDB
CichlidaeFooDB
Cichorium endiviaFooDB
CinnamomumFooDB
Citrullus lanatusFooDB
Citrus paradisiFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Claviceps purpureaLOTUS Database
Clupea harengus harengusFooDB
Clupea pallasiiFooDB
Cocos nuciferaFooDB
Colchicum trigynumLOTUS Database
Colocasia esculentaFooDB
ColumbaFooDB
ColumbidaeFooDB
Corchorus olitoriusFooDB
CoregonusFooDB
Coregonus artediFooDB
CorylusFooDB
Corylus avellanaFooDB
Cota altissimaLOTUS Database
Cota palaestinaLOTUS Database
Crassostrea gigasFooDB
Crassostrea virginicaFooDB
Croton steenkampianusLOTUS Database
Cucumis sativus L.FooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Curcuma longaFooDB
Cyclopia intermediaLOTUS Database
Cyprinus carpioFooDB
Dalbergia melanoxylonLOTUS Database
Dalbergia parvifloraLOTUS Database
Daphnia magnaLOTUS Database
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
    • David M. Alabran, and Ahmed F. Mabrouk. Carrot flavor. Sugars and free nitrogenous compounds in f...
Dimocarpus longanFooDB
DioscoreaFooDB
Dioscorea pentaphyllaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Diospyros virginianaFooDB
Dracocephalum tanguticumLOTUS Database
Dromaius novaehollandiaeFooDB
ElaeisFooDB
EngraulidaeFooDB
Engraulis encrasicolusFooDB
EpinephelusFooDB
Equus caballusFooDB
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Esox luciusFooDB
Euphorbia tithymaloidesLOTUS Database
Fagopyrum esculentumFooDB
FagusFooDB
Feijoa sellowianaFooDB
Ficus caricaFooDB
GadiformesFooDB
GadusFooDB
Gadus macrocephalusFooDB
Gadus morhuaFooDB
Garcinia conrauanaLOTUS Database
Genista corsicaLOTUS Database
Ginkgo bilobaFooDB
Glycine maxFooDB
GossypiumFooDB
Grifola frondosaFooDB
HippoglossusFooDB
Hippoglossus hippoglossusFooDB
Hippoglossus stenolepisFooDB
Homarus americanusFooDB
Hoplostethus atlanticusFooDB
Hordeum vulgareFooDB
Ictalurus punctatusFooDB
Ipomoea batatasFooDB
JuglansFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Katsuwonus pelamisFooDB
Lablab purpureusFooDB
Lactuca sativaFooDB
LaminariaFooDB
Larix gmeliniLOTUS Database
Lates calcariferLOTUS Database
Lawsonia inermisLOTUS Database
Leiostomus xanthurusFooDB
Lens culinarisFooDB
Lentinus edodesFooDB
Lepomis gibbosusFooDB
LeporidaeFooDB
Limonium aureumLOTUS Database
Limonium sinenseLOTUS Database
Linum usitatissimumFooDB
Lophius piscatoriusFooDB
Lopholatilus chamaeleonticepsFooDB
Lota lotaFooDB
Lunaria annuaLOTUS Database
LupinusFooDB
Lupinus albusLOTUS Database
LutjanidaeFooDB
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Malus pumilaFooDB
Mangifera indicaFooDB
Manihot esculentaFooDB
Manilkara zapotaFooDB
Medicago sativaLOTUS Database
Meleagris gallopavoFooDB
Mentha spicataFooDB
Mentha x piperitaFooDB
Merlangius merlangusFooDB
Micropogonias undulatusFooDB
Microstomus kittFooDB
Millettia duchesneiLOTUS Database
Molva molvaFooDB
Morone saxatilisFooDB
Mugil cephalusFooDB
Musa acuminataFooDB
MytilidaeFooDB
Mytilus edulisFooDB
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Octopus vulgarisFooDB
Oncorhynchus gorbuschaFooDB
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Oncorhynchus nerkaFooDB
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Opuntia cochenilliferaFooDB
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Oryza rufipogonFooDB
Osmerus mordaxFooDB
Pachyrhizus erosusFooDB
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Paris fargesiiLOTUS Database
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Pinus sibiricaLOTUS Database
Piper nigrum L.FooDB
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Populus tremulaLOTUS Database
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Pseudo-nitzschia multistriataLOTUS Database
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Rhodiola sachalinensisLOTUS Database
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Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavans  
Direct ParentFlavanones  
Alternative Parents
Substituents
  • Flavanone
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • Chromane
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • Aryl ketone
    • 

  • Aryl alkyl ketone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Ketone
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP2.15ALOGPS
logP2.53ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.85ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.27 m³·mol⁻¹ChemAxon
Polarizability28.22 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011936  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11095  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhang L, Mann M, Syed ZA, Reynolds HM, Tian E, Samara NL, Zeldin DC, Tabak LA, Ten Hagen KG: Furin cleavage of the SARS-CoV-2 spike is modulated by O-glycosylation. Proc Natl Acad Sci U S A. 2021 Nov 23;118(47). pii: 2109905118. doi: 10.1073/pnas.2109905118. [PubMed:34732583  ]