Orientalol E

Details

• Internal ID: df5a5c1d-df2b-45f1-a437-fead3e63d606
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2R,5S,6R,7S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
• InChI: InChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-/m1/s1
• InChI Key: JNTOHIOAISZSEJ-PEZGRIKUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (1R,2R,5S,6R,7S,8R)-1,5-Dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
• SCHEMBL30705342

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9558	95.58%
Caco-2	+	0.5800	58.00%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4829	48.29%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9238	92.38%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8897	88.97%
P-glycoprotein inhibitior	-	0.9093	90.93%
P-glycoprotein substrate	-	0.7773	77.73%
CYP3A4 substrate	+	0.5789	57.89%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.7075	70.75%
CYP3A4 inhibition	-	0.9090	90.90%
CYP2C9 inhibition	-	0.7964	79.64%
CYP2C19 inhibition	-	0.7900	79.00%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.6780	67.80%
CYP2C8 inhibition	-	0.8516	85.16%
CYP inhibitory promiscuity	-	0.9419	94.19%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6438	64.38%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.4780	47.80%
Skin irritation	-	0.5966	59.66%
Skin corrosion	-	0.8766	87.66%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5155	51.55%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5948	59.48%
skin sensitisation	-	0.7737	77.37%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5158	51.58%
Acute Oral Toxicity (c)	III	0.5017	50.17%
Estrogen receptor binding	-	0.6661	66.61%
Androgen receptor binding	-	0.5565	55.65%
Thyroid receptor binding	+	0.5849	58.49%
Glucocorticoid receptor binding	-	0.6855	68.55%
Aromatase binding	-	0.6331	63.31%
PPAR gamma	-	0.7553	75.53%
Honey bee toxicity	-	0.9241	92.41%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7149	71.49%

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	97.66%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	90.43%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	88.75%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.37%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.92%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.74%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.17%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.75%	100.00%

Plants that contains it

• Alisma plantago-aquatica
• Alisma plantago-aquatica subsp. orientale

Cross-Links

• PubChem: 637282
• NPASS: NPC198151
• LOTUS: LTS0116623
• wikiData: Q105132110