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: 18c38b80-f37d-4f0c-a8df-25886906e2bf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 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
• SMILES (Canonical): CC1(CCCC2(C1CCC(C2CCC3=CCOOC3)(C)O)C)CO
• SMILES (Isomeric): CC1(CCCC2(C1CCC(C2CCC3=CCOOC3)(C)O)C)CO
• 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
• InChI Key: PCIRZCVYFQHVCY-UHFFFAOYSA-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
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9454	94.54%
Caco-2	+	0.7335	73.35%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5820	58.20%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8202	82.02%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5352	53.52%
BSEP inhibitior	+	0.7841	78.41%
P-glycoprotein inhibitior	-	0.8313	83.13%
P-glycoprotein substrate	-	0.7279	72.79%
CYP3A4 substrate	+	0.6300	63.00%
CYP2C9 substrate	-	0.5701	57.01%
CYP2D6 substrate	-	0.7730	77.30%
CYP3A4 inhibition	-	0.5102	51.02%
CYP2C9 inhibition	-	0.9140	91.40%
CYP2C19 inhibition	-	0.8759	87.59%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.8577	85.77%
CYP2C8 inhibition	+	0.5529	55.29%
CYP inhibitory promiscuity	-	0.9293	92.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6146	61.46%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8748	87.48%
Skin irritation	-	0.6795	67.95%
Skin corrosion	-	0.9455	94.55%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3635	36.35%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8324	83.24%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6436	64.36%
Acute Oral Toxicity (c)	III	0.6081	60.81%
Estrogen receptor binding	+	0.7879	78.79%
Androgen receptor binding	-	0.5215	52.15%
Thyroid receptor binding	+	0.6480	64.80%
Glucocorticoid receptor binding	+	0.8103	81.03%
Aromatase binding	+	0.7349	73.49%
PPAR gamma	+	0.5252	52.52%
Honey bee toxicity	-	0.9296	92.96%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8815	88.15%

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: 162932546
• LOTUS: LTS0006708
• wikiData: Q105205761