(1R,3S,5S,8S,10S,13R)-1,6,6,10-tetramethyl-4,9,14-trioxatetracyclo[11.1.0.03,5.08,10]tetradecane

Details

• Internal ID: 9ab68c3d-88cf-42a2-882c-1fea99641091
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (1R,3S,5S,8S,10S,13R)-1,6,6,10-tetramethyl-4,9,14-trioxatetracyclo[11.1.0.03,5.08,10]tetradecane
• InChI: InChI=1S/C15H24O3/c1-13(2)8-11-14(3,18-11)6-5-10-15(4,17-10)7-9-12(13)16-9/h9-12H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15+/m0/s1
• InChI Key: DKHWLZDWNCVYPO-SYPGZIFDSA-N
• Popularity: 2 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): 37.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.7306	73.06%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4149	41.49%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9524	95.24%
OATP1B3 inhibitior	+	0.9733	97.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9311	93.11%
P-glycoprotein inhibitior	-	0.8453	84.53%
P-glycoprotein substrate	-	0.8321	83.21%
CYP3A4 substrate	+	0.5417	54.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7301	73.01%
CYP3A4 inhibition	-	0.9399	93.99%
CYP2C9 inhibition	-	0.6070	60.70%
CYP2C19 inhibition	-	0.6607	66.07%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9156	91.56%
CYP inhibitory promiscuity	-	0.9614	96.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6460	64.60%
Eye corrosion	-	0.8563	85.63%
Eye irritation	-	0.6312	63.12%
Skin irritation	-	0.6053	60.53%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6276	62.76%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5262	52.62%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.6883	68.83%
Acute Oral Toxicity (c)	III	0.5729	57.29%
Estrogen receptor binding	-	0.5202	52.02%
Androgen receptor binding	-	0.5512	55.12%
Thyroid receptor binding	+	0.6431	64.31%
Glucocorticoid receptor binding	-	0.5115	51.15%
Aromatase binding	+	0.5301	53.01%
PPAR gamma	-	0.5512	55.12%
Honey bee toxicity	-	0.9000	90.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.6728	67.28%

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	93.32%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.78%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.12%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.73%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.18%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.56%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.44%	93.40%
CHEMBL259	P32245	Melanocortin receptor 4	82.31%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.60%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.47%	95.50%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.17%	98.99%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.83%	93.04%
CHEMBL240	Q12809	HERG	80.78%	89.76%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.53%	94.78%
CHEMBL237	P41145	Kappa opioid receptor	80.18%	98.10%

Plants that contains it

• Cyperus longus

Cross-Links

• PubChem: 44566709
• LOTUS: LTS0204848
• wikiData: Q104983299