2,8-CHRYSENEDIOL, 5,11-DIETHYL-5,6,11,12-TETRAHYDRO-, (5R,11R)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H24O2
Molecular Weight	320.4248
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2,8-CHRYSENEDIOL, 5,11-DIETHYL-5,6,11,12-TETRAHYDRO-, (5R,11R)-

Structure Search

SMILES

CC[C@@H]1CC2=C(C=CC(O)=C2)C3=C1C4=C(C[C@H]3CC)C=C(O)C=C4

InChI

InChIKey=MASYAWHPJCQLSW-ZIAGYGMSSA-N

InChI=1S/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C22H24O2
Molecular Weight	320.4248
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Potency
Bile acid receptor FXR 31 Target ID: CHEMBL2047 Sources: https://www.ncbi.nlm.nih.gov/pubmed/23688559	Antagonist 2778	1.31 µM [IC50]
Pregnane X receptor 35 Target ID: CHEMBL3401 Sources: https://www.ncbi.nlm.nih.gov/pubmed/23688559	Agonist 2678	8.6 µM [EC50]
Estrogen receptor alpha 127 Target ID: CHEMBL206 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9927308	Agonist 2678	9.0 nM [Ki]
Estrogen receptor beta 110 Target ID: CHEMBL242 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9927308	Antagonist 2778	3.6 nM [Ki]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:41:10 GMT 2023` Edited by `admin` on `Sat Dec 16 09:41:10 GMT 2023`
Record UNII	JDD6B8E8CW
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2,8-CHRYSENEDIOL, 5,11-DIETHYL-5,6,11,12-TETRAHYDRO-, (5R,11R)-

Systematic Name

English

(5R,11R)-5,11-DIETHYL-5,6,11,12-TETRAHYDRO-2,8-CHRYSENEDIOL

Common Name

English

R,R-THC

Common Name

English

(R,R)-CIS-DIETHYLTETRAHYDRO-2,8-CHRYSENEDIOL

Common Name

English

Code System Code Type Description

CAS

221368-54-3

Created by admin on Sat Dec 16 09:41:10 GMT 2023 , Edited by admin on Sat Dec 16 09:41:10 GMT 2023

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FDA UNII

JDD6B8E8CW

Created by admin on Sat Dec 16 09:41:10 GMT 2023 , Edited by admin on Sat Dec 16 09:41:10 GMT 2023

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EPA CompTox

DTXSID6040749

Created by admin on Sat Dec 16 09:41:10 GMT 2023 , Edited by admin on Sat Dec 16 09:41:10 GMT 2023

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PUBCHEM

446849

Created by admin on Sat Dec 16 09:41:10 GMT 2023 , Edited by admin on Sat Dec 16 09:41:10 GMT 2023

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2,8-CHRYSENEDIOL, 5,11-DIETHYL-5,6,11,12-TETRAHYDRO-, (5R,11R)-REL-

RACEMATE -> ENANTIOMER

Amount: