4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol

Details

• Internal ID: 25852f25-9273-449b-a3d6-2c1f11c56e20
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol
• InChI: InChI=1S/C15H20O4/c1-8-4-12-10(5-11(8)17)15(13(18)19-12)7-9(16)6-14(15,2)3/h4-5,9,13,16-18H,6-7H2,1-3H3
• InChI Key: FESPSVXLEDWZFN-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): 69.90 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.7530	75.30%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6491	64.91%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8977	89.77%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9283	92.83%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.8041	80.41%
CYP3A4 substrate	+	0.5326	53.26%
CYP2C9 substrate	-	0.7503	75.03%
CYP2D6 substrate	-	0.6642	66.42%
CYP3A4 inhibition	-	0.7282	72.82%
CYP2C9 inhibition	-	0.8355	83.55%
CYP2C19 inhibition	-	0.8523	85.23%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	+	0.5770	57.70%
CYP2C8 inhibition	-	0.8549	85.49%
CYP inhibitory promiscuity	-	0.8288	82.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5077	50.77%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.6033	60.33%
Skin irritation	-	0.6269	62.69%
Skin corrosion	-	0.8863	88.63%
Ames mutagenesis	+	0.6518	65.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.6144	61.44%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	-	0.5080	50.80%
skin sensitisation	-	0.7519	75.19%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7124	71.24%
Acute Oral Toxicity (c)	III	0.6022	60.22%
Estrogen receptor binding	-	0.5759	57.59%
Androgen receptor binding	+	0.6056	60.56%
Thyroid receptor binding	+	0.6913	69.13%
Glucocorticoid receptor binding	-	0.5859	58.59%
Aromatase binding	-	0.5956	59.56%
PPAR gamma	+	0.6426	64.26%
Honey bee toxicity	-	0.9301	93.01%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9878	98.78%

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	93.84%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.14%	91.79%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.79%	93.40%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	90.07%	95.70%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.91%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.50%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.21%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.15%	90.00%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.12%	95.52%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.01%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816186
• LOTUS: LTS0128344
• wikiData: Q103818940