Ochracene E

Details

• Internal ID: d55b9c97-af63-45c4-94eb-ad7f00fdcb0d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (7S,9aS)-6-(dimethoxymethyl)-7,9a-dimethyl-8,9-dihydro-7H-benzo[7]annulen-3-one
• SMILES (Canonical): CC1CCC2(C=CC(=O)C=C2C=C1C(OC)OC)C
• SMILES (Isomeric): C[C@H]1CC[C@]2(C=CC(=O)C=C2C=C1C(OC)OC)C
• InChI: InChI=1S/C16H22O3/c1-11-5-7-16(2)8-6-13(17)9-12(16)10-14(11)15(18-3)19-4/h6,8-11,15H,5,7H2,1-4H3/t11-,16-/m0/s1
• InChI Key: AVAPXYDPLVJISB-ZBEGNZNMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• CHEMBL4204108

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9396	93.96%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6671	66.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8363	83.63%
P-glycoprotein inhibitior	-	0.8056	80.56%
P-glycoprotein substrate	-	0.8184	81.84%
CYP3A4 substrate	+	0.6045	60.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.8354	83.54%
CYP2C9 inhibition	-	0.8136	81.36%
CYP2C19 inhibition	-	0.7679	76.79%
CYP2D6 inhibition	-	0.8936	89.36%
CYP1A2 inhibition	-	0.5814	58.14%
CYP2C8 inhibition	-	0.7935	79.35%
CYP inhibitory promiscuity	-	0.8560	85.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8463	84.63%
Carcinogenicity (trinary)	Non-required	0.5118	51.18%
Eye corrosion	-	0.9699	96.99%
Eye irritation	-	0.7578	75.78%
Skin irritation	-	0.5129	51.29%
Skin corrosion	-	0.9708	97.08%
Ames mutagenesis	-	0.6924	69.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7342	73.42%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5345	53.45%
skin sensitisation	-	0.5388	53.88%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6209	62.09%
Acute Oral Toxicity (c)	III	0.6835	68.35%
Estrogen receptor binding	-	0.4797	47.97%
Androgen receptor binding	+	0.5419	54.19%
Thyroid receptor binding	+	0.5266	52.66%
Glucocorticoid receptor binding	-	0.5698	56.98%
Aromatase binding	-	0.6336	63.36%
PPAR gamma	-	0.6956	69.56%
Honey bee toxicity	-	0.7590	75.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9716	97.16%

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	95.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.84%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.88%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.69%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.15%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.01%	94.45%
CHEMBL1871	P10275	Androgen Receptor	84.96%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	84.34%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.81%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.11%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.72%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132487831
• LOTUS: LTS0057188
• wikiData: Q104919271