6-(Hydroxymethyl)-3-(1-hydroxy-3-oxodeca-1,4,6,8-tetraenyl)-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione

Details

• Internal ID: c5f74d2f-6f4a-4f80-ac07-eac2939d2a37
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 6-(hydroxymethyl)-3-(1-hydroxy-3-oxodeca-1,4,6,8-tetraenyl)-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione
• InChI: InChI=1S/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3
• InChI Key: JKMBMIMLVFMXRW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₇
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.13655304 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9653	96.53%
Caco-2	-	0.6967	69.67%
Blood Brain Barrier	-	0.5161	51.61%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8572	85.72%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.7865	78.65%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.7612	76.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7606	76.06%
P-glycoprotein inhibitior	+	0.6978	69.78%
P-glycoprotein substrate	-	0.6063	60.63%
CYP3A4 substrate	+	0.6444	64.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8879	88.79%
CYP3A4 inhibition	-	0.8654	86.54%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.9160	91.60%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	-	0.9019	90.19%
CYP2C8 inhibition	+	0.6004	60.04%
CYP inhibitory promiscuity	-	0.7985	79.85%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4556	45.56%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9353	93.53%
Skin irritation	-	0.6445	64.45%
Skin corrosion	-	0.9130	91.30%
Ames mutagenesis	-	0.5776	57.76%
Human Ether-a-go-go-Related Gene inhibition	+	0.7081	70.81%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8121	81.21%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4767	47.67%
Acute Oral Toxicity (c)	III	0.4650	46.50%
Estrogen receptor binding	+	0.6989	69.89%
Androgen receptor binding	+	0.7290	72.90%
Thyroid receptor binding	-	0.6613	66.13%
Glucocorticoid receptor binding	+	0.6959	69.59%
Aromatase binding	+	0.5399	53.99%
PPAR gamma	+	0.6363	63.63%
Honey bee toxicity	-	0.8455	84.55%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7391	73.91%

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	98.69%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.72%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.02%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.56%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.93%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.47%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.06%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.39%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.94%	94.80%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.64%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.01%	95.89%
CHEMBL5028	O14672	ADAM10	80.71%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72376744
• LOTUS: LTS0253673
• wikiData: Q105130322