8,8a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

Details

• Internal ID: 0ed4a255-2615-41d5-b1c4-515e0a202061
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 8,8a-dihydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C15H20O4/c1-8-4-5-12(16)15(18)7-11-10(6-14(8,15)3)9(2)13(17)19-11/h7-8,12,16,18H,4-6H2,1-3H3
• InChI Key: KOJWETZPFYCXOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.7173	71.73%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7441	74.41%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6571	65.71%
BSEP inhibitior	-	0.8856	88.56%
P-glycoprotein inhibitior	-	0.9423	94.23%
P-glycoprotein substrate	-	0.7802	78.02%
CYP3A4 substrate	+	0.6116	61.16%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8771	87.71%
CYP3A4 inhibition	-	0.6972	69.72%
CYP2C9 inhibition	-	0.8652	86.52%
CYP2C19 inhibition	-	0.7973	79.73%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.6444	64.44%
CYP2C8 inhibition	-	0.8710	87.10%
CYP inhibitory promiscuity	-	0.9553	95.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4396	43.96%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9455	94.55%
Skin irritation	+	0.7093	70.93%
Skin corrosion	-	0.9116	91.16%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6049	60.49%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5550	55.50%
skin sensitisation	-	0.8367	83.67%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.5602	56.02%
Acute Oral Toxicity (c)	I	0.3839	38.39%
Estrogen receptor binding	-	0.5076	50.76%
Androgen receptor binding	-	0.4911	49.11%
Thyroid receptor binding	+	0.6428	64.28%
Glucocorticoid receptor binding	-	0.4928	49.28%
Aromatase binding	-	0.6155	61.55%
PPAR gamma	-	0.5824	58.24%
Honey bee toxicity	-	0.9464	94.64%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9893	98.93%

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	94.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.48%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.16%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.04%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.40%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.25%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.18%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.48%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.28%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.14%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816118
• LOTUS: LTS0188807
• wikiData: Q104170464