CID 139584574

Details

• Internal ID: b96d7bb7-e028-4aea-9235-c36cef92749a
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• SMILES (Canonical): CC(=C)C=C=C1CC2C(CC(O2)C(C)(C)O)(C(C1O)O)Cl
• SMILES (Isomeric): CC(=C)C=C=C1CC2C(CC(O2)C(C)(C)O)(C(C1O)O)Cl
• InChI: InChI=1S/C16H23ClO4/c1-9(2)5-6-10-7-11-16(17,14(19)13(10)18)8-12(21-11)15(3,4)20/h5,11-14,18-20H,1,7-8H2,2-4H3
• InChI Key: LYUMIRDHRQWMSD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃ClO₄
• Molecular Weight: 314.80 g/mol
• Exact Mass: 314.1284869 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	-	0.7386	73.86%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6761	67.61%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9071	90.71%
P-glycoprotein inhibitior	-	0.8784	87.84%
P-glycoprotein substrate	-	0.6423	64.23%
CYP3A4 substrate	+	0.5809	58.09%
CYP2C9 substrate	-	0.7994	79.94%
CYP2D6 substrate	-	0.7859	78.59%
CYP3A4 inhibition	-	0.9623	96.23%
CYP2C9 inhibition	-	0.8055	80.55%
CYP2C19 inhibition	-	0.7208	72.08%
CYP2D6 inhibition	-	0.9041	90.41%
CYP1A2 inhibition	-	0.7727	77.27%
CYP2C8 inhibition	-	0.7107	71.07%
CYP inhibitory promiscuity	-	0.7506	75.06%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8338	83.38%
Carcinogenicity (trinary)	Non-required	0.4820	48.20%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9360	93.60%
Skin irritation	-	0.6499	64.99%
Skin corrosion	-	0.8981	89.81%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6356	63.56%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7308	73.08%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7052	70.52%
Acute Oral Toxicity (c)	III	0.4376	43.76%
Estrogen receptor binding	+	0.6621	66.21%
Androgen receptor binding	-	0.5822	58.22%
Thyroid receptor binding	+	0.7233	72.33%
Glucocorticoid receptor binding	+	0.6066	60.66%
Aromatase binding	+	0.5817	58.17%
PPAR gamma	+	0.7410	74.10%
Honey bee toxicity	-	0.7187	71.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9940	99.40%

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	98.26%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.91%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.03%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.51%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.46%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	86.02%	99.43%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.61%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.59%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.46%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.24%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.89%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.63%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.46%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584574
• LOTUS: LTS0256510
• wikiData: Q77371762