(7aR,9S,11aS,11bS)-3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol

Details

• Internal ID: cef0db92-b645-4535-a609-b98aa7009d44
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes
• IUPAC Name: (7aR,9S,11aS,11bS)-3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol
• InChI: InChI=1S/C18H30O3/c1-16(2)14-7-6-12-10-20-17(3,4)21-11-13(12)18(14,5)9-8-15(16)19/h6,13-15,19H,7-11H2,1-5H3/t13-,14+,15+,18-/m1/s1
• InChI Key: LQOFNPZEGRZRPE-LDDOYCOJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.7809	78.09%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7407	74.07%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7390	73.90%
P-glycoprotein inhibitior	-	0.8710	87.10%
P-glycoprotein substrate	-	0.8018	80.18%
CYP3A4 substrate	+	0.6162	61.62%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7553	75.53%
CYP3A4 inhibition	-	0.9069	90.69%
CYP2C9 inhibition	-	0.7920	79.20%
CYP2C19 inhibition	-	0.7815	78.15%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.8399	83.99%
CYP2C8 inhibition	-	0.8514	85.14%
CYP inhibitory promiscuity	-	0.9511	95.11%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5623	56.23%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8429	84.29%
Skin irritation	-	0.6605	66.05%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5246	52.46%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7179	71.79%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7783	77.83%
Acute Oral Toxicity (c)	III	0.5933	59.33%
Estrogen receptor binding	+	0.6417	64.17%
Androgen receptor binding	+	0.5451	54.51%
Thyroid receptor binding	+	0.6508	65.08%
Glucocorticoid receptor binding	+	0.6874	68.74%
Aromatase binding	-	0.6124	61.24%
PPAR gamma	-	0.4854	48.54%
Honey bee toxicity	-	0.8567	85.67%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9782	97.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.58%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.87%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.78%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.71%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.59%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.34%	97.25%
CHEMBL2581	P07339	Cathepsin D	81.83%	98.95%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.58%	80.96%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.02%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162949999
• LOTUS: LTS0190180
• wikiData: Q105155630