2-(2',5,5,8a-Tetramethyl-6-oxospiro[1,3,4,4a,7,8-hexahydronaphthalene-2,5'-cyclopenta-1,3-diene]-1-yl)acetic acid

Details

• Internal ID: 9bdae9b2-c9d8-49ff-8fcb-9239fec13e32
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 2-(2',5,5,8a-tetramethyl-6-oxospiro[1,3,4,4a,7,8-hexahydronaphthalene-2,5'-cyclopenta-1,3-diene]-1-yl)acetic acid
• SMILES (Canonical): CC1=CC2(CCC3C(C(=O)CCC3(C2CC(=O)O)C)(C)C)C=C1
• SMILES (Isomeric): CC1=CC2(CCC3C(C(=O)CCC3(C2CC(=O)O)C)(C)C)C=C1
• InChI: InChI=1S/C20H28O3/c1-13-5-9-20(12-13)10-6-14-18(2,3)16(21)7-8-19(14,4)15(20)11-17(22)23/h5,9,12,14-15H,6-8,10-11H2,1-4H3,(H,22,23)
• InChI Key: PTNYLVIHHOOWHT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.48%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.57%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.12%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.11%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.97%	97.09%
CHEMBL5028	O14672	ADAM10	82.61%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.05%	90.17%

Plants that contains it

• Croton lachnostachyus

Cross-Links

• PubChem: 85273899
• LOTUS: LTS0077519
• wikiData: Q104246512