[(1R,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methanol

Details

• Internal ID: fe359ea6-31f0-4dde-b82d-0fefc44dadfb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: [(1R,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methanol
• SMILES (Canonical): CC1(C2CCC3(CCC=C(C3(C2)O1)CO)C)C
• SMILES (Isomeric): CC1([C@@H]2CCC3(CCC=C([C@]3(C2)O1)CO)C)C
• InChI: InChI=1S/C15H24O2/c1-13(2)11-6-8-14(3)7-4-5-12(10-16)15(14,9-11)17-13/h5,11,16H,4,6-10H2,1-3H3/t11-,14?,15+/m1/s1
• InChI Key: JDBYBUVTDVWOAW-QTWGFKIWSA-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: 1.80
• 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	+	0.9906	99.06%
Caco-2	+	0.8839	88.39%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4194	41.94%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9066	90.66%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5567	55.67%
BSEP inhibitior	-	0.8363	83.63%
P-glycoprotein inhibitior	-	0.9361	93.61%
P-glycoprotein substrate	-	0.8336	83.36%
CYP3A4 substrate	+	0.5269	52.69%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.7463	74.63%
CYP3A4 inhibition	-	0.9187	91.87%
CYP2C9 inhibition	-	0.6603	66.03%
CYP2C19 inhibition	-	0.6018	60.18%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	-	0.7507	75.07%
CYP2C8 inhibition	-	0.6822	68.22%
CYP inhibitory promiscuity	-	0.5776	57.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5737	57.37%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7346	73.46%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5213	52.13%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6476	64.76%
skin sensitisation	-	0.6021	60.21%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5858	58.58%
Acute Oral Toxicity (c)	III	0.7283	72.83%
Estrogen receptor binding	-	0.7092	70.92%
Androgen receptor binding	-	0.5245	52.45%
Thyroid receptor binding	-	0.6111	61.11%
Glucocorticoid receptor binding	-	0.5350	53.50%
Aromatase binding	-	0.6031	60.31%
PPAR gamma	-	0.8224	82.24%
Honey bee toxicity	-	0.9394	93.94%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9221	92.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.52%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.47%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.61%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.67%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	82.46%	97.79%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	80.45%	88.81%

Plants that contains it

• Aquilaria sinensis
• Foeniculum vulgare
• Senna sophera

Cross-Links

• PubChem: 5316435
• NPASS: NPC309954