TRANS-4-7-METHOXY-2,2-DIMETHYL-3-PHENYLCHROMAN-4-YL)PHENOL


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	PHKFTVVFCJTISE-PKTZIBPZSA-N
Smiles	COc1ccc2[C@H]([C@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(O)cc4
InChI	InChI=1S/C24H24O3/c1-24(2)23(17-7-5-4-6-8-17)22(16-9-11-18(25)12-10-16)20-14-13-19(26-3)15-21(20)27-24/h4-15,22-23,25H,1-3H3/t22-,23+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H24O3
Molecular Weight	360.45
AlogP	5.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	38.69
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Antiestrogenic activity in Rattus norvegicus Sprague-Dawley (rat) assessed as inhibition of ethynylestradiol-induced uterine weight at 3 mg/kg, po qd administered 3 days measured on day 31 relative to control	Rattus norvegicus	60.0 %	Antiestrogenic activity in Rattus norvegicus Sprague-Dawley (rat) assessed as inhibition of ethynylestradiol-induced uterine weight at 3 mg/kg, po qd administered 3 days measured on day 31 relative to control	Rattus norvegicus	46.11 %
Estrogenic activity in Rattus norvegicus (rat) assessed as increase in uterine weight at 3 mg/kg, sc qd after 3 days relative to control	Rattus norvegicus	165.0 %	Estrogenic activity in Rattus norvegicus (rat) assessed as increase in uterine weight at 3 mg/kg, sc qd after 3 days relative to control	Rattus norvegicus	126.83 %
Binding affinity to Charles Foster Rattus norvegicus (rat) uterine 17beta-estradiol receptor cytosolic form relative to estradiol	Rattus norvegicus	15.7 %	Binding affinity to Charles Foster Rattus norvegicus (rat) uterine 17beta-estradiol receptor cytosolic form relative to estradiol	Rattus norvegicus	5.42 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2260744
PubChem	12274746
SureChEMBL	SCHEMBL4805321

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).