(1S,5R,6R,7S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecan-7-ol

Details

• Internal ID: a1f09bc7-0ded-4cdb-a65e-09ba77f10393
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1S,5R,6R,7S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecan-7-ol
• SMILES (Canonical): CC1CCC2C13CC(CC(C2C)O)C(O3)(C)C
• SMILES (Isomeric): C[C@@H]1[C@H]2CCC([C@@]23C[C@@H](C[C@@H]1O)C(O3)(C)C)C
• InChI: InChI=1S/C15H26O2/c1-9-5-6-12-10(2)13(16)7-11-8-15(9,12)17-14(11,3)4/h9-13,16H,5-8H2,1-4H3/t9?,10-,11-,12-,13+,15+/m1/s1
• InChI Key: YEHOSOZZRKVZEO-OJUOKHNCSA-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: 2.80
• 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	+	0.9907	99.07%
Caco-2	+	0.7685	76.85%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5748	57.48%
OATP2B1 inhibitior	-	0.8460	84.60%
OATP1B1 inhibitior	+	0.8898	88.98%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9128	91.28%
P-glycoprotein inhibitior	-	0.9257	92.57%
P-glycoprotein substrate	-	0.8181	81.81%
CYP3A4 substrate	+	0.6044	60.44%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.6887	68.87%
CYP3A4 inhibition	-	0.9235	92.35%
CYP2C9 inhibition	-	0.8219	82.19%
CYP2C19 inhibition	-	0.7731	77.31%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	-	0.5971	59.71%
CYP2C8 inhibition	-	0.8117	81.17%
CYP inhibitory promiscuity	-	0.9508	95.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6315	63.15%
Eye corrosion	-	0.9521	95.21%
Eye irritation	+	0.5746	57.46%
Skin irritation	+	0.5388	53.88%
Skin corrosion	-	0.8776	87.76%
Ames mutagenesis	-	0.7670	76.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5871	58.71%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6376	63.76%
skin sensitisation	-	0.5621	56.21%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5684	56.84%
Acute Oral Toxicity (c)	III	0.6961	69.61%
Estrogen receptor binding	-	0.6230	62.30%
Androgen receptor binding	-	0.5613	56.13%
Thyroid receptor binding	-	0.5970	59.70%
Glucocorticoid receptor binding	-	0.6768	67.68%
Aromatase binding	-	0.7538	75.38%
PPAR gamma	-	0.7185	71.85%
Honey bee toxicity	-	0.8343	83.43%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.6973	69.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.38%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.59%	83.82%
CHEMBL2996	Q05655	Protein kinase C delta	85.96%	97.79%
CHEMBL206	P03372	Estrogen receptor alpha	84.68%	97.64%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.96%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.81%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.81%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.97%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	82.79%	95.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.67%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.36%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%

Plants that contains it

• Ligularia veitchiana

Cross-Links

• PubChem: 6325536
• LOTUS: LTS0233943
• wikiData: Q105347242