4,12,12-Trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecan-10-ol

Details

• Internal ID: f74afb85-db36-4d24-b63d-5ccbd08765e2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecan-10-ol
• SMILES (Canonical): CC1(C2C1C(C(=C)CCC3C(O3)(CC2)C)O)C
• SMILES (Isomeric): CC1(C2C1C(C(=C)CCC3C(O3)(CC2)C)O)C
• InChI: InChI=1S/C15H24O2/c1-9-5-6-11-15(4,17-11)8-7-10-12(13(9)16)14(10,2)3/h10-13,16H,1,5-8H2,2-4H3
• InChI Key: XSDFARNHIBFDJP-UHFFFAOYSA-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: 2.40
• Atomic LogP (AlogP): 2.91
• 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	+	0.9902	99.02%
Caco-2	+	0.7394	73.94%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4757	47.57%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8541	85.41%
P-glycoprotein inhibitior	-	0.8788	87.88%
P-glycoprotein substrate	-	0.8863	88.63%
CYP3A4 substrate	+	0.5670	56.70%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7319	73.19%
CYP3A4 inhibition	-	0.6272	62.72%
CYP2C9 inhibition	-	0.5569	55.69%
CYP2C19 inhibition	+	0.5734	57.34%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	+	0.6775	67.75%
CYP2C8 inhibition	-	0.7971	79.71%
CYP inhibitory promiscuity	-	0.8763	87.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6067	60.67%
Eye corrosion	-	0.9663	96.63%
Eye irritation	-	0.8512	85.12%
Skin irritation	+	0.5123	51.23%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5607	56.07%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6089	60.89%
skin sensitisation	+	0.5749	57.49%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5889	58.89%
Acute Oral Toxicity (c)	III	0.7541	75.41%
Estrogen receptor binding	+	0.5284	52.84%
Androgen receptor binding	-	0.5292	52.92%
Thyroid receptor binding	+	0.5438	54.38%
Glucocorticoid receptor binding	+	0.6487	64.87%
Aromatase binding	-	0.5831	58.31%
PPAR gamma	-	0.7129	71.29%
Honey bee toxicity	-	0.8695	86.95%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9587	95.87%

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	92.16%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.33%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.82%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.23%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.62%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.96%	97.09%
CHEMBL1871	P10275	Androgen Receptor	84.67%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.29%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.26%	85.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.51%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.61%	82.69%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	80.58%	88.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14607001
• LOTUS: LTS0122952
• wikiData: Q105340970