Ochracene F

Details

• Internal ID: 9342f2d1-3422-40c4-8ad6-371a00a6ab22
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (7S,9aS)-6-(hydroxymethyl)-7,9a-dimethyl-8,9-dihydro-7H-benzo[7]annulen-3-one
• InChI: InChI=1S/C14H18O2/c1-10-3-5-14(2)6-4-13(16)8-12(14)7-11(10)9-15/h4,6-8,10,15H,3,5,9H2,1-2H3/t10-,14-/m0/s1
• InChI Key: KKYSJNBNBZZINV-HZMBPMFUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL4209363

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8081	80.81%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6581	65.81%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5314	53.14%
BSEP inhibitior	-	0.8667	86.67%
P-glycoprotein inhibitior	-	0.9681	96.81%
P-glycoprotein substrate	-	0.8421	84.21%
CYP3A4 substrate	+	0.5758	57.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8954	89.54%
CYP3A4 inhibition	-	0.8375	83.75%
CYP2C9 inhibition	-	0.7608	76.08%
CYP2C19 inhibition	-	0.7224	72.24%
CYP2D6 inhibition	-	0.8262	82.62%
CYP1A2 inhibition	-	0.5635	56.35%
CYP2C8 inhibition	-	0.8438	84.38%
CYP inhibitory promiscuity	-	0.7987	79.87%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6209	62.09%
Eye corrosion	-	0.9663	96.63%
Eye irritation	+	0.5963	59.63%
Skin irritation	-	0.6210	62.10%
Skin corrosion	-	0.9662	96.62%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7542	75.42%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5568	55.68%
skin sensitisation	-	0.5372	53.72%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6784	67.84%
Acute Oral Toxicity (c)	III	0.7615	76.15%
Estrogen receptor binding	-	0.7942	79.42%
Androgen receptor binding	+	0.5399	53.99%
Thyroid receptor binding	-	0.6282	62.82%
Glucocorticoid receptor binding	-	0.5648	56.48%
Aromatase binding	-	0.7003	70.03%
PPAR gamma	-	0.6190	61.90%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9749	97.49%

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	95.25%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.17%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.18%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.13%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.93%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	86.85%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.06%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	84.49%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.11%	82.69%
CHEMBL1871	P10275	Androgen Receptor	82.82%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132487832
• LOTUS: LTS0147462
• wikiData: Q105142446