[(1S,2S,3R,5R,6R,8R)-1,5,6,9,9-pentamethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate

Details

• Internal ID: f1a6599a-9c0e-47db-b7c7-ec9e69dda347
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1S,2S,3R,5R,6R,8R)-1,5,6,9,9-pentamethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate
• InChI: InChI=1S/C18H30O3/c1-11-9-14(20-12(2)19)15-17(11,5)10-13-7-8-18(15,6)21-16(13,3)4/h11,13-15H,7-10H2,1-6H3/t11-,13-,14-,15-,17-,18+/m1/s1
• InChI Key: PRCDDNKVZQBPNG-YBWZTWLNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.7682	76.82%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6144	61.44%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9715	97.15%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9211	92.11%
P-glycoprotein inhibitior	-	0.8220	82.20%
P-glycoprotein substrate	-	0.8519	85.19%
CYP3A4 substrate	+	0.6627	66.27%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	-	0.9424	94.24%
CYP2C9 inhibition	-	0.7812	78.12%
CYP2C19 inhibition	-	0.6706	67.06%
CYP2D6 inhibition	-	0.9573	95.73%
CYP1A2 inhibition	-	0.7198	71.98%
CYP2C8 inhibition	-	0.7096	70.96%
CYP inhibitory promiscuity	-	0.9748	97.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6652	66.52%
Eye corrosion	-	0.9629	96.29%
Eye irritation	-	0.8110	81.10%
Skin irritation	-	0.5347	53.47%
Skin corrosion	-	0.8762	87.62%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5888	58.88%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6949	69.49%
skin sensitisation	-	0.6782	67.82%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7276	72.76%
Acute Oral Toxicity (c)	III	0.4415	44.15%
Estrogen receptor binding	+	0.8307	83.07%
Androgen receptor binding	-	0.6526	65.26%
Thyroid receptor binding	+	0.7606	76.06%
Glucocorticoid receptor binding	+	0.6096	60.96%
Aromatase binding	-	0.4919	49.19%
PPAR gamma	-	0.5127	51.27%
Honey bee toxicity	-	0.7637	76.37%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9392	93.92%

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	95.99%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.90%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.42%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	90.93%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.12%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.84%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.59%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.68%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.75%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.35%	89.00%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 162979972
• LOTUS: LTS0221928
• wikiData: Q105213611