Orirubenone C

Details

• Internal ID: dab2bfe3-977c-42a0-ba03-7c4f33ee4317
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2,6-dimethyl-2-[2-oxo-2-(2,4,5-trihydroxyphenyl)ethyl]-3,4-dihydrooxepin-7-one
• InChI: InChI=1S/C16H18O6/c1-9-4-3-5-16(2,22-15(9)21)8-14(20)10-6-12(18)13(19)7-11(10)17/h4,6-7,17-19H,3,5,8H2,1-2H3
• InChI Key: QNBHDATYDIMBOB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₆
• Molecular Weight: 306.31 g/mol
• Exact Mass: 306.11033829 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7920	79.20%
Caco-2	+	0.6375	63.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7182	71.82%
OATP2B1 inhibitior	-	0.5780	57.80%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7069	70.69%
BSEP inhibitior	-	0.7992	79.92%
P-glycoprotein inhibitior	-	0.9167	91.67%
P-glycoprotein substrate	-	0.8973	89.73%
CYP3A4 substrate	+	0.5116	51.16%
CYP2C9 substrate	-	0.5894	58.94%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	-	0.7044	70.44%
CYP2C9 inhibition	-	0.6327	63.27%
CYP2C19 inhibition	-	0.5658	56.58%
CYP2D6 inhibition	-	0.8598	85.98%
CYP1A2 inhibition	-	0.5236	52.36%
CYP2C8 inhibition	-	0.7026	70.26%
CYP inhibitory promiscuity	-	0.8705	87.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8611	86.11%
Carcinogenicity (trinary)	Non-required	0.6790	67.90%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.5966	59.66%
Skin irritation	-	0.6169	61.69%
Skin corrosion	-	0.8954	89.54%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5179	51.79%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	-	0.6511	65.11%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6677	66.77%
Acute Oral Toxicity (c)	III	0.4519	45.19%
Estrogen receptor binding	+	0.8714	87.14%
Androgen receptor binding	-	0.7403	74.03%
Thyroid receptor binding	-	0.5844	58.44%
Glucocorticoid receptor binding	+	0.8282	82.82%
Aromatase binding	+	0.6324	63.24%
PPAR gamma	+	0.5833	58.33%
Honey bee toxicity	-	0.9357	93.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9930	99.30%

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	99.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.71%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.82%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.71%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.03%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.97%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.62%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.51%	91.07%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.62%	93.99%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.84%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.69%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10380428
• LOTUS: LTS0063425
• wikiData: Q77519759