(1R,7R,8S,11R)-3,3,7,11-tetramethyl-12-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,8-diol

Details

• Internal ID: 3d251bb7-1508-417c-9b1b-ee33bc6d984b
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: (1R,7R,8S,11R)-3,3,7,11-tetramethyl-12-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,8-diol
• InChI: InChI=1S/C15H24O3/c1-10-5-6-15(17)13(4,16)8-11-7-12(2,3)9-14(10,11)18-15/h8,10,16-17H,5-7,9H2,1-4H3/t10-,13-,14-,15+/m1/s1
• InChI Key: AUNJGIKBSYUPCN-QZKOUSHUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9792	97.92%
Caco-2	+	0.8330	83.30%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7361	73.61%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9148	91.48%
P-glycoprotein inhibitior	-	0.9613	96.13%
P-glycoprotein substrate	-	0.8602	86.02%
CYP3A4 substrate	+	0.5502	55.02%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	-	0.8093	80.93%
CYP3A4 inhibition	-	0.8767	87.67%
CYP2C9 inhibition	-	0.8864	88.64%
CYP2C19 inhibition	-	0.8073	80.73%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.8352	83.52%
CYP2C8 inhibition	-	0.7986	79.86%
CYP inhibitory promiscuity	-	0.9168	91.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6078	60.78%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.5934	59.34%
Skin irritation	+	0.5356	53.56%
Skin corrosion	-	0.9234	92.34%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5346	53.46%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5131	51.31%
skin sensitisation	-	0.7054	70.54%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5139	51.39%
Acute Oral Toxicity (c)	III	0.4462	44.62%
Estrogen receptor binding	-	0.7325	73.25%
Androgen receptor binding	-	0.4830	48.30%
Thyroid receptor binding	+	0.5818	58.18%
Glucocorticoid receptor binding	-	0.5449	54.49%
Aromatase binding	+	0.5341	53.41%
PPAR gamma	-	0.7943	79.43%
Honey bee toxicity	-	0.9428	94.28%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9752	97.52%

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	93.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.02%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.12%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.78%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.53%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.92%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.28%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.94%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.84%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73356777
• LOTUS: LTS0153587
• wikiData: Q104919049