(1S,2S,4aS,5S,8aR)-1-[2-(3,6-dihydro-1,2-dioxin-4-yl)ethyl]-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

Details

• Internal ID: 1410ae62-452d-4ea0-b771-3c6570d74b54
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,2S,4aS,5S,8aR)-1-[2-(3,6-dihydro-1,2-dioxin-4-yl)ethyl]-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
• InChI: InChI=1S/C20H34O4/c1-18(14-21)9-4-10-19(2)16(18)7-11-20(3,22)17(19)6-5-15-8-12-23-24-13-15/h8,16-17,21-22H,4-7,9-14H2,1-3H3/t16-,17+,18-,19-,20+/m1/s1
• InChI Key: PCIRZCVYFQHVCY-IVDHNXQLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.90

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.93%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.79%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.42%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.56%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.40%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.70%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.25%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.96%	95.50%

Plants that contains it

• Sideritis pauli

Cross-Links

• PubChem: 162932547
• LOTUS: LTS0094949
• wikiData: Q105205760