[(1S,3S,4S,4aR,8aR)-3,4a,8,8-tetramethyl-6'-oxospiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxane]-1-yl] acetate

Details

• Internal ID: 08b87527-42d4-4772-a3ad-03dc5a0d72d4
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: [(1S,3S,4S,4aR,8aR)-3,4a,8,8-tetramethyl-6'-oxospiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxane]-1-yl] acetate
• InChI: InChI=1S/C20H32O4/c1-13-12-15(23-14(2)21)17-18(3,4)9-7-10-19(17,5)20(13)11-6-8-16(22)24-20/h13,15,17H,6-12H2,1-5H3/t13-,15-,17+,19+,20-/m0/s1
• InChI Key: KIGLIKYNKWYLIT-ZGOAJZMSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.61%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.23%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.39%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.20%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.62%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.07%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.75%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.23%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.75%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.06%	97.79%

Plants that contains it

• Vitex rotundifolia

Cross-Links

• PubChem: 162874968
• LOTUS: LTS0109134
• wikiData: Q105141496