(1S,2R,3S,5R,6S,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecan-3-ol

Details

• Internal ID: be47aae4-0dbb-4c8f-8d2c-779f9d622264
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1S,2R,3S,5R,6S,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecan-3-ol
• SMILES (Canonical): CC1CCC2CC3(C1CC(C3C)O)OC2(C)C
• SMILES (Isomeric): C[C@H]1CC[C@H]2C[C@@]3([C@@H]1C[C@@H]([C@H]3C)O)OC2(C)C
• InChI: InChI=1S/C15H26O2/c1-9-5-6-11-8-15(17-14(11,3)4)10(2)13(16)7-12(9)15/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12+,13-,15+/m0/s1
• InChI Key: ASYDZLBLBUOOTM-PLXWNWTRSA-N
• Popularity: 1 reference 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: 3.00
• Atomic LogP (AlogP): 2.99
• 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	+	0.9898	98.98%
Caco-2	+	0.7466	74.66%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6054	60.54%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9368	93.68%
P-glycoprotein inhibitior	-	0.9437	94.37%
P-glycoprotein substrate	-	0.7265	72.65%
CYP3A4 substrate	+	0.6211	62.11%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.6887	68.87%
CYP3A4 inhibition	-	0.9492	94.92%
CYP2C9 inhibition	-	0.8043	80.43%
CYP2C19 inhibition	-	0.7458	74.58%
CYP2D6 inhibition	-	0.9595	95.95%
CYP1A2 inhibition	-	0.5625	56.25%
CYP2C8 inhibition	-	0.7250	72.50%
CYP inhibitory promiscuity	-	0.9567	95.67%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6021	60.21%
Eye corrosion	-	0.9564	95.64%
Eye irritation	+	0.5817	58.17%
Skin irritation	+	0.5074	50.74%
Skin corrosion	-	0.8780	87.80%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6864	68.64%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5302	53.02%
skin sensitisation	-	0.6261	62.61%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6043	60.43%
Acute Oral Toxicity (c)	III	0.6275	62.75%
Estrogen receptor binding	-	0.4864	48.64%
Androgen receptor binding	-	0.5742	57.42%
Thyroid receptor binding	+	0.5360	53.60%
Glucocorticoid receptor binding	-	0.5404	54.04%
Aromatase binding	-	0.7372	73.72%
PPAR gamma	-	0.6985	69.85%
Honey bee toxicity	-	0.8794	87.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.6714	67.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.55%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.47%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.02%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.04%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.11%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.26%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.21%	96.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.83%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.72%	96.77%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.34%	97.31%

Plants that contains it

• Pulicaria arabica subsp. hispanica

Cross-Links

• PubChem: 163103407
• LOTUS: LTS0050875
• wikiData: Q104918181