7-(Hydroxymethyl)-5,7-dimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,4,8b-triol

Details

• Internal ID: d20397e5-a4b7-41c4-9ec8-d22adf2cbd80
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 7-(hydroxymethyl)-5,7-dimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,4,8b-triol
• InChI: InChI=1S/C15H22O5/c1-8-6-20-15(19)12(17)9(2)10-4-13(3,7-16)5-11(10)14(8,15)18/h9,12,16-19H,1,4-7H2,2-3H3
• InChI Key: FYWBFDKJGCOKPJ-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): 90.20 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): 0.09
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8451	84.51%
Caco-2	+	0.5884	58.84%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5701	57.01%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8567	85.67%
BSEP inhibitior	-	0.8435	84.35%
P-glycoprotein inhibitior	-	0.9233	92.33%
P-glycoprotein substrate	-	0.7018	70.18%
CYP3A4 substrate	+	0.5628	56.28%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.8200	82.00%
CYP3A4 inhibition	-	0.8726	87.26%
CYP2C9 inhibition	-	0.8283	82.83%
CYP2C19 inhibition	-	0.8222	82.22%
CYP2D6 inhibition	-	0.9120	91.20%
CYP1A2 inhibition	-	0.7474	74.74%
CYP2C8 inhibition	-	0.8582	85.82%
CYP inhibitory promiscuity	-	0.8164	81.64%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5926	59.26%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.7381	73.81%
Skin irritation	-	0.6629	66.29%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6267	62.67%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5703	57.03%
skin sensitisation	-	0.8522	85.22%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6431	64.31%
Acute Oral Toxicity (c)	III	0.5271	52.71%
Estrogen receptor binding	-	0.5428	54.28%
Androgen receptor binding	+	0.5998	59.98%
Thyroid receptor binding	+	0.6693	66.93%
Glucocorticoid receptor binding	+	0.6994	69.94%
Aromatase binding	-	0.4879	48.79%
PPAR gamma	-	0.7051	70.51%
Honey bee toxicity	-	0.8789	87.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	+	0.9907	99.07%

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	97.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.96%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.04%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.44%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	84.95%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.63%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.56%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.78%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.56%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065109
• LOTUS: LTS0058037
• wikiData: Q104166914