Phyto4Health

Estrone

Representations & DB's id
ChEBI: CHEBI:17263
ChEMBL: CHEMBL1405
PubChem: 5870
IUPAC: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Standard InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Standard InChI Key: DNXHEGUUPJUMQT-CBZIJGRNSA-N
SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C

Molecular propeties
AlogP: 3.82
Hydrogen bonds acceptors: 2
Hydrogen bonds donors: 1
Rotatable bonds: 0
Number of rings: 4
Molecular Weight: 270.16
Topological polar surface area: 37.3
Number of aromatic rings: 1
Fsp3: 0.611
Number of carbons: 18

Plant sources

Part of plant Plant name Ref.
SeedPunica granatum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
IC50330 nMEstradiol 17-beta-dehydrogenase 1P14061
EC5026 nMEstrogen receptor betaQ92731
IC5031 nMEstrogen receptor betaQ92731
IC5029 nMEstrogen receptor alphaP03372
EC50166 nMEstrogen receptor betaQ92731
Others0 %3-keto-steroid reductaseP56937
Others0 %3-keto-steroid reductaseP56937
Others0 %Estradiol 17-beta-dehydrogenase 12Q53GQ0
Others0 %Estradiol 17-beta-dehydrogenase 12Q53GQ0
Others37 %Estradiol 17-beta-dehydrogenase 1P14061
Others85 %Estradiol 17-beta-dehydrogenase 1P14061
Others94 %Estradiol 17-beta-dehydrogenase 1P14061
IC50218 nMEstradiol 17-beta-dehydrogenase 1P14061
Kd6.607 nMTestis-specific androgen-binding proteinP04278
EC507 nMEstrogen receptor alphaP03372
EC508 nMEstrogen receptor betaQ92731
IC50109 nMEstradiol 17-beta-dehydrogenase 1P14061
IC5096 nMEstrogen receptor alphaP03372
Others90 %Estradiol 17-beta-dehydrogenase 1P14061
Others10.1 %3-keto-steroid reductaseP56937
Potency11.2 nMPrelamin-A/CP02545
Potency3981.1 nMNuclear factor NF-kappa-B p105 subunitP19838
Potency15848.9 nMHypoxia-inducible factor 1 alphaQ16665
Potency15.8 nMHypoxia-inducible factor 1 alphaQ16665
Potency2685.5 nMPeripheral myelin protein 22Q01453
Potency28183.8 nMPrelamin-A/CP02545
Potency15.8 nMHypoxia-inducible factor 1 alphaQ16665
Potency15848.9 nMHypoxia-inducible factor 1 alphaQ16665
Potency3981.1 nMNuclear factor NF-kappa-B p105 subunitP19838
Potency199.5 nMBloom syndrome proteinP54132
Potency1.3 nMEndoplasmic reticulum-associated amyloid beta-peptide-binding proteinQ99714
Potency6309.6 nMEndoplasmic reticulum-associated amyloid beta-peptide-binding proteinQ99714
Potency199.5 nMBloom syndrome proteinP54132
Potency1995.3 nMCytochrome P450 3A4P08684
Potency1995.3 nMCytochrome P450 3A4P08684
Potency23109.3 nMNuclear factor erythroid 2-related factor 2Q16236
Potency29092.9 nMATPase family AAA domain-containing protein 5Q96QE3
IC5051000 nMSteryl-sulfataseP08842
Others0 pm/min/mgUDP-glucuronosyltransferase 1-1P22309
Others0 pm/min/mgUDP-glucuronosyltransferase 1-1P22309
Others0 pm/min/mgUDP-glucuronosyltransferase 1-10Q9HAW8
Others11 pm/min/mgUDP-glucuronosyltransferase 1-10Q9HAW8
Others0 pm/min/mgUDP-glucuronosyltransferase 1A4P22310
Others0 pm/min/mgUDP-glucuronosyltransferase 1-6P19224
Others0 pm/min/mgUDP-glucuronosyltransferase 1-7Q9HAW7
Others49 pm/min/mgUDP-glucuronosyltransferase 1-8Q9HAW9
Others79 pm/min/mgUDP-glucuronosyltransferase 1-8Q9HAW9
Others40 pm/min/mgUDP-glucuronosyltransferase 1-9O60656
Others0 pm/min/mgUDP-glucuronosyltransferase 2A1Q9Y4X1
Others0 pm/min/mgUDP-glucuronosyltransferase 2B15P54855
Others0 pm/min/mgUDP-glucuronosyltransferase 2B17O75795
Others0 pm/min/mgUDP-glucuronosyltransferase 2B17O75795
Others0 pm/min/mgUDP-glucuronosyltransferase 2B4P06133
Others0 pm/min/mgUDP-glucuronosyltransferase 2B4P06133
Others0 pm/min/mgUDP-glucuronosyltransferase 2B4P06133
Others0 pm/min/mgUDP-glucuronosyltransferase 2B7P16662
Ki9500 nMEstradiol 17-beta-dehydrogenase 1P14061
Ki2500 nMCytochrome P450 19A1P11511