(1S,3R,7S)-3,9,9-trimethyl-7-propan-2-yl-10-oxatricyclo[5.2.1.02,6]dec-2(6)-en-3-ol

Details

• Internal ID: 30b75248-97cd-467f-8bc0-20b375d007c4
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1S,3R,7S)-3,9,9-trimethyl-7-propan-2-yl-10-oxatricyclo[5.2.1.02,6]dec-2(6)-en-3-ol
• SMILES (Canonical): CC(C)C12CC(C(O1)C3=C2CCC3(C)O)(C)C
• SMILES (Isomeric): CC(C)[C@]12CC([C@H](O1)C3=C2CC[C@@]3(C)O)(C)C
• InChI: InChI=1S/C15H24O2/c1-9(2)15-8-13(3,4)12(17-15)11-10(15)6-7-14(11,5)16/h9,12,16H,6-8H2,1-5H3/t12-,14-,15+/m1/s1
• InChI Key: FCBQZFPTPRVHNC-YUELXQCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6961	69.61%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4842	48.42%
OATP2B1 inhibitior	-	0.8460	84.60%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9672	96.72%
P-glycoprotein inhibitior	-	0.8914	89.14%
P-glycoprotein substrate	-	0.9055	90.55%
CYP3A4 substrate	-	0.5175	51.75%
CYP2C9 substrate	-	0.5558	55.58%
CYP2D6 substrate	-	0.7501	75.01%
CYP3A4 inhibition	-	0.8678	86.78%
CYP2C9 inhibition	-	0.7580	75.80%
CYP2C19 inhibition	-	0.5816	58.16%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.5989	59.89%
CYP2C8 inhibition	-	0.9127	91.27%
CYP inhibitory promiscuity	-	0.8026	80.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4947	49.47%
Eye corrosion	-	0.9752	97.52%
Eye irritation	+	0.8658	86.58%
Skin irritation	+	0.4910	49.10%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5382	53.82%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5042	50.42%
skin sensitisation	-	0.5676	56.76%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5980	59.80%
Acute Oral Toxicity (c)	III	0.6735	67.35%
Estrogen receptor binding	-	0.6123	61.23%
Androgen receptor binding	+	0.5376	53.76%
Thyroid receptor binding	-	0.5457	54.57%
Glucocorticoid receptor binding	-	0.6774	67.74%
Aromatase binding	-	0.6396	63.96%
PPAR gamma	-	0.7607	76.07%
Honey bee toxicity	-	0.7837	78.37%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8984	89.84%

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	96.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.59%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.77%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.92%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.80%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.12%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.58%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.43%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163103943
• LOTUS: LTS0056206
• wikiData: Q104993061