[(1R,4S,6S,10S)-12,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-4-yl]methanol

Details

• Internal ID: ee9cdefa-c979-43cf-89c7-d3b84e49d9da
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1R,4S,6S,10S)-12,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-4-yl]methanol
• SMILES (Canonical): CC1(CC2C1CCC3(C(O3)CCC2=C)CO)C
• SMILES (Isomeric): CC1(C[C@H]2[C@H]1CC[C@@]3([C@@H](O3)CCC2=C)CO)C
• InChI: InChI=1S/C15H24O2/c1-10-4-5-13-15(9-16,17-13)7-6-12-11(10)8-14(12,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13+,15+/m1/s1
• InChI Key: PUIHQHPNBOICHY-CXTNEJHOSA-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): 32.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.91
• 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	+	0.9796	97.96%
Caco-2	+	0.7550	75.50%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4307	43.07%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.8140	81.40%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.5817	58.17%
BSEP inhibitior	-	0.8005	80.05%
P-glycoprotein inhibitior	-	0.8935	89.35%
P-glycoprotein substrate	-	0.8831	88.31%
CYP3A4 substrate	+	0.6097	60.97%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.7556	75.56%
CYP3A4 inhibition	-	0.7880	78.80%
CYP2C9 inhibition	+	0.5187	51.87%
CYP2C19 inhibition	-	0.5239	52.39%
CYP2D6 inhibition	-	0.8925	89.25%
CYP1A2 inhibition	-	0.5226	52.26%
CYP2C8 inhibition	-	0.6031	60.31%
CYP inhibitory promiscuity	-	0.8486	84.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6021	60.21%
Eye corrosion	-	0.9482	94.82%
Eye irritation	-	0.5740	57.40%
Skin irritation	-	0.6522	65.22%
Skin corrosion	-	0.9379	93.79%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5435	54.35%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5574	55.74%
skin sensitisation	+	0.4730	47.30%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6580	65.80%
Acute Oral Toxicity (c)	III	0.6031	60.31%
Estrogen receptor binding	-	0.5251	52.51%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5512	55.12%
Glucocorticoid receptor binding	+	0.7507	75.07%
Aromatase binding	-	0.5745	57.45%
PPAR gamma	-	0.7885	78.85%
Honey bee toxicity	-	0.9007	90.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8377	83.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.62%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.04%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.38%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.68%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	85.38%	95.38%
CHEMBL237	P41145	Kappa opioid receptor	84.36%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.21%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.16%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.73%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.51%	89.05%

Plants that contains it

• Juniperus chinensis

Cross-Links

• PubChem: 16080253
• LOTUS: LTS0266667
• wikiData: Q105215110