5,10-Dihydroxy-11-(1-hydroxyhexa-2,4-dienylidene)-8,10-dimethyl-3-oxatricyclo[6.2.2.02,7]dodec-5-ene-4,9,12-trione

Details

• Internal ID: 7a8d6212-f335-46a1-9cf9-99e07c8c5051
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 5,10-dihydroxy-11-(1-hydroxyhexa-2,4-dienylidene)-8,10-dimethyl-3-oxatricyclo[6.2.2.02,7]dodec-5-ene-4,9,12-trione
• InChI: InChI=1S/C19H20O7/c1-4-5-6-7-10(20)12-13-14-9(8-11(21)16(23)26-14)18(2,15(12)22)17(24)19(13,3)25/h4-9,13-14,20-21,25H,1-3H3
• InChI Key: RXZIDRPXKQRKIK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₇
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.12090297 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9540	95.40%
Caco-2	-	0.7224	72.24%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6843	68.43%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8390	83.90%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6509	65.09%
P-glycoprotein inhibitior	-	0.7108	71.08%
P-glycoprotein substrate	-	0.7745	77.45%
CYP3A4 substrate	+	0.6128	61.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9091	90.91%
CYP3A4 inhibition	-	0.8858	88.58%
CYP2C9 inhibition	-	0.9379	93.79%
CYP2C19 inhibition	-	0.9332	93.32%
CYP2D6 inhibition	-	0.9587	95.87%
CYP1A2 inhibition	-	0.9179	91.79%
CYP2C8 inhibition	-	0.6838	68.38%
CYP inhibitory promiscuity	-	0.8517	85.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4892	48.92%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.9022	90.22%
Skin irritation	+	0.5822	58.22%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6604	66.04%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7150	71.50%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5186	51.86%
Acute Oral Toxicity (c)	III	0.4899	48.99%
Estrogen receptor binding	-	0.5160	51.60%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5176	51.76%
Glucocorticoid receptor binding	+	0.7104	71.04%
Aromatase binding	-	0.5583	55.83%
PPAR gamma	+	0.6050	60.50%
Honey bee toxicity	-	0.8417	84.17%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8989	89.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.69%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.98%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.14%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.21%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	88.39%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.34%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.45%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	80.17%	97.05%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.09%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73310305
• LOTUS: LTS0145965
• wikiData: Q104197056