(E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol

Details

• Internal ID: 0619c46d-39c1-468a-b81b-20a6fceeb57d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol
• InChI: InChI=1S/C20H32O2/c1-14-7-8-17-20(5,22-17)12-11-19(4,16-13-15(14)16)10-6-9-18(2,3)21/h6,9,15-17,21H,1,7-8,10-13H2,2-5H3/b9-6+/t15-,16+,17+,19+,20+/m0/s1
• InChI Key: HYYLPNGSMPGSAH-ZHNCUONASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.63
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	+	0.8275	82.75%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.3668	36.68%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8617	86.17%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6168	61.68%
P-glycoprotein inhibitior	-	0.7721	77.21%
P-glycoprotein substrate	-	0.7660	76.60%
CYP3A4 substrate	+	0.6490	64.90%
CYP2C9 substrate	-	0.7683	76.83%
CYP2D6 substrate	-	0.7792	77.92%
CYP3A4 inhibition	-	0.7103	71.03%
CYP2C9 inhibition	+	0.6345	63.45%
CYP2C19 inhibition	+	0.6693	66.93%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	+	0.6976	69.76%
CYP2C8 inhibition	+	0.4654	46.54%
CYP inhibitory promiscuity	-	0.7950	79.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6514	65.14%
Eye corrosion	-	0.9339	93.39%
Eye irritation	-	0.9304	93.04%
Skin irritation	+	0.5059	50.59%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3713	37.13%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	+	0.7467	74.67%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7159	71.59%
Acute Oral Toxicity (c)	III	0.8147	81.47%
Estrogen receptor binding	+	0.6533	65.33%
Androgen receptor binding	-	0.5530	55.30%
Thyroid receptor binding	+	0.7744	77.44%
Glucocorticoid receptor binding	+	0.8386	83.86%
Aromatase binding	+	0.5202	52.02%
PPAR gamma	-	0.6806	68.06%
Honey bee toxicity	-	0.8337	83.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9225	92.25%

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	99.02%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.78%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.25%	97.09%
CHEMBL240	Q12809	HERG	88.70%	89.76%
CHEMBL233	P35372	Mu opioid receptor	87.80%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.23%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.13%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.09%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	84.06%	99.43%
CHEMBL206	P03372	Estrogen receptor alpha	82.78%	97.64%
CHEMBL259	P32245	Melanocortin receptor 4	81.15%	95.38%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.38%	97.28%
CHEMBL226	P30542	Adenosine A1 receptor	80.32%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.08%	92.62%

Plants that contains it

• Camellia elongata

Cross-Links

• PubChem: 163024036
• LOTUS: LTS0059704
• wikiData: Q105035543