(4R,4aS,5R,7S)-4,7-dihydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one

Details

• Internal ID: cfb74bd4-ed95-435e-b4ae-4d46d29cf47a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4R,4aS,5R,7S)-4,7-dihydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one
• SMILES (Canonical): CC1CC(C=C2C1C(C=CC2=O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](C=C2[C@H]1[C@@H](C=CC2=O)O)O
• InChI: InChI=1S/C11H14O3/c1-6-4-7(12)5-8-9(13)2-3-10(14)11(6)8/h2-3,5-7,10-12,14H,4H2,1H3/t6-,7+,10-,11+/m1/s1
• InChI Key: UYGYXBOUYJLANA-KYAGDKKUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.20

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
CHEMBL2581	P07339	Cathepsin D	90.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.72%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.20%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.12%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.51%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.62%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.56%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.38%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.03%	100.00%

Plants that contains it

• Nardostachys jatamansi

Cross-Links

• PubChem: 130918313
• LOTUS: LTS0078361
• wikiData: Q104975768