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

Details

• Internal ID: 902d2ac8-6792-4837-a3ab-0a2ed9586206
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,2S,5S,6S,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-2-ol
• SMILES (Canonical): CC1CCC2(C1CC3CCC2(OC3(C)C)C)O
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]1C[C@H]3CC[C@@]2(OC3(C)C)C)O
• InChI: InChI=1S/C15H26O2/c1-10-5-8-15(16)12(10)9-11-6-7-14(15,4)17-13(11,2)3/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15-/m0/s1
• InChI Key: OSXGCNJUBCSZET-XXUMUBMXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.13
• 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	+	0.9868	98.68%
Caco-2	+	0.7986	79.86%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4753	47.53%
OATP2B1 inhibitior	-	0.8454	84.54%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8957	89.57%
P-glycoprotein inhibitior	-	0.9334	93.34%
P-glycoprotein substrate	-	0.8622	86.22%
CYP3A4 substrate	+	0.6083	60.83%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.7365	73.65%
CYP3A4 inhibition	-	0.9119	91.19%
CYP2C9 inhibition	-	0.8132	81.32%
CYP2C19 inhibition	-	0.7663	76.63%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.6263	62.63%
CYP2C8 inhibition	-	0.6941	69.41%
CYP inhibitory promiscuity	-	0.9741	97.41%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6738	67.38%
Eye corrosion	-	0.9725	97.25%
Eye irritation	-	0.5934	59.34%
Skin irritation	+	0.5063	50.63%
Skin corrosion	-	0.8822	88.22%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6378	63.78%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6370	63.70%
skin sensitisation	-	0.6071	60.71%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6708	67.08%
Acute Oral Toxicity (c)	III	0.6916	69.16%
Estrogen receptor binding	+	0.5494	54.94%
Androgen receptor binding	+	0.5472	54.72%
Thyroid receptor binding	+	0.5435	54.35%
Glucocorticoid receptor binding	-	0.5708	57.08%
Aromatase binding	-	0.4918	49.18%
PPAR gamma	-	0.6772	67.72%
Honey bee toxicity	-	0.8209	82.09%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.3644	36.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.36%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.90%	91.11%
CHEMBL206	P03372	Estrogen receptor alpha	87.90%	97.64%
CHEMBL259	P32245	Melanocortin receptor 4	86.57%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.18%	100.00%
CHEMBL238	Q01959	Dopamine transporter	86.04%	95.88%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.84%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.57%	82.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.31%	95.58%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.43%	89.05%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.64%	97.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.13%	97.14%

Plants that contains it

• Alpinia japonica

Cross-Links

• PubChem: 101783112
• LOTUS: LTS0105035
• wikiData: Q105199370