6-(1-Ethoxyethyl)-5,7,8-trimethoxy-2,2-dimethylchromene

Details

• Internal ID: d0ba6eef-554d-4eff-aa7c-71b49cc8fb20
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6-(1-ethoxyethyl)-5,7,8-trimethoxy-2,2-dimethylchromene
• SMILES (Canonical): CCOC(C)C1=C(C2=C(C(=C1OC)OC)OC(C=C2)(C)C)OC
• SMILES (Isomeric): CCOC(C)C1=C(C2=C(C(=C1OC)OC)OC(C=C2)(C)C)OC
• InChI: InChI=1S/C18H26O5/c1-8-22-11(2)13-14(19-5)12-9-10-18(3,4)23-15(12)17(21-7)16(13)20-6/h9-11H,8H2,1-7H3
• InChI Key: ZNFAMEVPLBSUIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₅
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.17802393 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8924	89.24%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5944	59.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8492	84.92%
OATP1B3 inhibitior	+	0.9709	97.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8160	81.60%
P-glycoprotein inhibitior	-	0.7742	77.42%
P-glycoprotein substrate	-	0.7942	79.42%
CYP3A4 substrate	+	0.5294	52.94%
CYP2C9 substrate	+	0.6124	61.24%
CYP2D6 substrate	-	0.6787	67.87%
CYP3A4 inhibition	-	0.5295	52.95%
CYP2C9 inhibition	+	0.5261	52.61%
CYP2C19 inhibition	+	0.8568	85.68%
CYP2D6 inhibition	-	0.7001	70.01%
CYP1A2 inhibition	+	0.9075	90.75%
CYP2C8 inhibition	-	0.7434	74.34%
CYP inhibitory promiscuity	+	0.8575	85.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6473	64.73%
Eye corrosion	-	0.9801	98.01%
Eye irritation	+	0.5856	58.56%
Skin irritation	-	0.7882	78.82%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.5364	53.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4054	40.54%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5150	51.50%
skin sensitisation	-	0.6872	68.72%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5596	55.96%
Acute Oral Toxicity (c)	III	0.5412	54.12%
Estrogen receptor binding	+	0.8614	86.14%
Androgen receptor binding	-	0.6137	61.37%
Thyroid receptor binding	+	0.7955	79.55%
Glucocorticoid receptor binding	+	0.6803	68.03%
Aromatase binding	-	0.6564	65.64%
PPAR gamma	+	0.7526	75.26%
Honey bee toxicity	-	0.8460	84.60%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9570	95.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.90%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.64%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.21%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.00%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.18%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	82.53%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.70%	98.95%
CHEMBL4208	P20618	Proteasome component C5	81.22%	90.00%

Plants that contains it

• Melicope pteleifolia

Cross-Links

• PubChem: 85723416
• LOTUS: LTS0246273
• wikiData: Q105380021