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

Details

• Internal ID: 69e82205-4474-4c4a-b789-f4b396b9f148
• 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-ol
• InChI: InChI=1S/C16H28O2/c1-10-8-12(17)13-15(10,4)9-11-6-7-16(13,5)18-14(11,2)3/h10-13,17H,6-9H2,1-5H3/t10-,11-,12-,13-,15-,16+/m1/s1
• InChI Key: AOCLIMDHBMBYGD-NQWMYEDTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₂
• Molecular Weight: 252.39 g/mol
• Exact Mass: 252.208930132 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.7554	75.54%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6079	60.79%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8597	85.97%
P-glycoprotein inhibitior	-	0.9230	92.30%
P-glycoprotein substrate	-	0.8351	83.51%
CYP3A4 substrate	+	0.5902	59.02%
CYP2C9 substrate	-	0.7724	77.24%
CYP2D6 substrate	-	0.7017	70.17%
CYP3A4 inhibition	-	0.9453	94.53%
CYP2C9 inhibition	-	0.8434	84.34%
CYP2C19 inhibition	-	0.8382	83.82%
CYP2D6 inhibition	-	0.9599	95.99%
CYP1A2 inhibition	-	0.6591	65.91%
CYP2C8 inhibition	-	0.8410	84.10%
CYP inhibitory promiscuity	-	0.9764	97.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6706	67.06%
Eye corrosion	-	0.9685	96.85%
Eye irritation	+	0.5631	56.31%
Skin irritation	+	0.5108	51.08%
Skin corrosion	-	0.8814	88.14%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6909	69.09%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6524	65.24%
skin sensitisation	-	0.6228	62.28%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5525	55.25%
Acute Oral Toxicity (c)	III	0.6537	65.37%
Estrogen receptor binding	+	0.5809	58.09%
Androgen receptor binding	-	0.6367	63.67%
Thyroid receptor binding	+	0.7132	71.32%
Glucocorticoid receptor binding	-	0.5082	50.82%
Aromatase binding	+	0.5341	53.41%
PPAR gamma	-	0.6308	63.08%
Honey bee toxicity	-	0.8487	84.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.3814	38.14%

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	94.58%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.10%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.63%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.02%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.17%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.36%	82.69%
CHEMBL1871	P10275	Androgen Receptor	84.05%	96.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.86%	89.05%
CHEMBL259	P32245	Melanocortin receptor 4	81.53%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.50%	92.94%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.36%	97.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.04%	97.14%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 162985954
• LOTUS: LTS0189808
• wikiData: Q104915544