4a-hydroxy-2,3,7,8,9-pentamethyl-3,5,8,9-tetrahydro-2H-furo[3,2-i][1,4]benzodioxin-6-one

Details

• Internal ID: 8486b130-5a27-499b-8b03-086baaf9a0b5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 4a-hydroxy-2,3,7,8,9-pentamethyl-3,5,8,9-tetrahydro-2H-furo[3,2-i][1,4]benzodioxin-6-one
• SMILES (Canonical): CC1C(OC23C1=C(C(=O)CC2(OC(C(O3)C)C)O)C)C
• SMILES (Isomeric): CC1C(OC23C1=C(C(=O)CC2(OC(C(O3)C)C)O)C)C
• InChI: InChI=1S/C15H22O5/c1-7-9(3)19-15-13(7)8(2)12(16)6-14(15,17)18-10(4)11(5)20-15/h7,9-11,17H,6H2,1-5H3
• InChI Key: ZKJBPMKFQZIISQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.54
• 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	+	0.9853	98.53%
Caco-2	+	0.8381	83.81%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6593	65.93%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8599	85.99%
P-glycoprotein inhibitior	-	0.7734	77.34%
P-glycoprotein substrate	-	0.8944	89.44%
CYP3A4 substrate	+	0.5144	51.44%
CYP2C9 substrate	-	0.8117	81.17%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.6987	69.87%
CYP2C9 inhibition	-	0.9545	95.45%
CYP2C19 inhibition	-	0.9275	92.75%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.7963	79.63%
CYP2C8 inhibition	-	0.9678	96.78%
CYP inhibitory promiscuity	-	0.9220	92.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5244	52.44%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.8462	84.62%
Skin irritation	+	0.5554	55.54%
Skin corrosion	-	0.8897	88.97%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6615	66.15%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7525	75.25%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7063	70.63%
Acute Oral Toxicity (c)	III	0.3851	38.51%
Estrogen receptor binding	+	0.7518	75.18%
Androgen receptor binding	+	0.6255	62.55%
Thyroid receptor binding	+	0.6065	60.65%
Glucocorticoid receptor binding	-	0.5434	54.34%
Aromatase binding	-	0.5992	59.92%
PPAR gamma	+	0.5376	53.76%
Honey bee toxicity	-	0.8843	88.43%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8328	83.28%

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	88.29%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.81%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.73%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.05%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.78%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.81%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.57%	89.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.03%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065743
• LOTUS: LTS0067614
• wikiData: Q104202492