11-Hydroxy-2-methyl-6-methylidene-4,7-dioxatricyclo[6.3.0.01,5]undecane-3,10-dione

Details

• Internal ID: 18f913f6-c27c-4928-86ee-63f6671db9a9
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 11-hydroxy-2-methyl-6-methylidene-4,7-dioxatricyclo[6.3.0.01,5]undecane-3,10-dione
• SMILES (Canonical): CC1C(=O)OC2C13C(CC(=O)C3O)OC2=C
• SMILES (Isomeric): CC1C(=O)OC2C13C(CC(=O)C3O)OC2=C
• InChI: InChI=1S/C11H12O5/c1-4-10(14)16-9-5(2)15-7-3-6(12)8(13)11(4,7)9/h4,7-9,13H,2-3H2,1H3
• InChI Key: ONMKQPZJGXORPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.22
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9562	95.62%
Caco-2	-	0.8370	83.70%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7231	72.31%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.8817	88.17%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9463	94.63%
P-glycoprotein inhibitior	-	0.8960	89.60%
P-glycoprotein substrate	-	0.8214	82.14%
CYP3A4 substrate	+	0.5279	52.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8336	83.36%
CYP3A4 inhibition	-	0.8683	86.83%
CYP2C9 inhibition	-	0.9023	90.23%
CYP2C19 inhibition	-	0.9093	90.93%
CYP2D6 inhibition	-	0.9652	96.52%
CYP1A2 inhibition	-	0.8453	84.53%
CYP2C8 inhibition	-	0.9693	96.93%
CYP inhibitory promiscuity	-	0.9671	96.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.3817	38.17%
Eye corrosion	-	0.9477	94.77%
Eye irritation	+	0.8042	80.42%
Skin irritation	-	0.5639	56.39%
Skin corrosion	-	0.7129	71.29%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7883	78.83%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7209	72.09%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7239	72.39%
Acute Oral Toxicity (c)	III	0.4336	43.36%
Estrogen receptor binding	+	0.5958	59.58%
Androgen receptor binding	+	0.6630	66.30%
Thyroid receptor binding	-	0.7108	71.08%
Glucocorticoid receptor binding	-	0.7074	70.74%
Aromatase binding	-	0.6451	64.51%
PPAR gamma	-	0.6446	64.46%
Honey bee toxicity	-	0.8073	80.73%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8214	82.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.92%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.56%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.02%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.29%	85.14%
CHEMBL1902	P62942	FK506-binding protein 1A	80.07%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162944596
• LOTUS: LTS0156571
• wikiData: Q105194944