(1S,2S,5Z,9R,10S)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol

Details

• Internal ID: d6588be6-54bd-4953-a8a0-c80f447d3970
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,2S,5Z,9R,10S)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
• InChI: InChI=1S/C20H34O2/c1-14-7-6-10-20(5,21)16-13-15(16)19(4,11-8-14)12-9-17-18(2,3)22-17/h7,15-17,21H,6,8-13H2,1-5H3/b14-7-/t15-,16-,17+,19+,20-/m0/s1
• InChI Key: QKLGKQRGXGCRAI-KKJBSXRSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.86
• 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	+	0.9934	99.34%
Caco-2	+	0.8096	80.96%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4488	44.88%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.9735	97.35%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6179	61.79%
P-glycoprotein inhibitior	-	0.7781	77.81%
P-glycoprotein substrate	-	0.7333	73.33%
CYP3A4 substrate	+	0.5909	59.09%
CYP2C9 substrate	-	0.5649	56.49%
CYP2D6 substrate	-	0.7661	76.61%
CYP3A4 inhibition	-	0.5935	59.35%
CYP2C9 inhibition	-	0.6640	66.40%
CYP2C19 inhibition	-	0.5540	55.40%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.5457	54.57%
CYP2C8 inhibition	+	0.5350	53.50%
CYP inhibitory promiscuity	-	0.8214	82.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6257	62.57%
Eye corrosion	-	0.9738	97.38%
Eye irritation	-	0.9082	90.82%
Skin irritation	-	0.5112	51.12%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5304	53.04%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5943	59.43%
skin sensitisation	+	0.5812	58.12%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7065	70.65%
Acute Oral Toxicity (c)	III	0.7527	75.27%
Estrogen receptor binding	+	0.5675	56.75%
Androgen receptor binding	-	0.5183	51.83%
Thyroid receptor binding	+	0.7329	73.29%
Glucocorticoid receptor binding	+	0.7362	73.62%
Aromatase binding	+	0.5276	52.76%
PPAR gamma	-	0.5792	57.92%
Honey bee toxicity	-	0.8395	83.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8886	88.86%

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	96.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	95.07%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.10%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.85%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	86.10%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.72%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.10%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.39%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.99%	90.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.03%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.02%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163033123
• LOTUS: LTS0002924
• wikiData: Q105223186