3-Ethoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one

Details

• Internal ID: 64a691f4-d3d7-483e-9342-a98ee6bf1c68
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 3-ethoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
• SMILES (Canonical): CCOC12CC34C(O3)CCC(C4(CC1=C(C(=O)O2)C)C)C
• SMILES (Isomeric): CCOC12CC34C(O3)CCC(C4(CC1=C(C(=O)O2)C)C)C
• InChI: InChI=1S/C17H24O4/c1-5-19-17-9-16-13(20-16)7-6-10(2)15(16,4)8-12(17)11(3)14(18)21-17/h10,13H,5-9H2,1-4H3
• InChI Key: WBCUBYSFPZJBSU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.8626	86.26%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6870	68.70%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8698	86.98%
OATP1B3 inhibitior	+	0.9735	97.35%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.6255	62.55%
P-glycoprotein inhibitior	-	0.7549	75.49%
P-glycoprotein substrate	-	0.7692	76.92%
CYP3A4 substrate	+	0.6486	64.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8721	87.21%
CYP3A4 inhibition	-	0.7884	78.84%
CYP2C9 inhibition	-	0.7065	70.65%
CYP2C19 inhibition	-	0.7498	74.98%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	-	0.7056	70.56%
CYP2C8 inhibition	-	0.7280	72.80%
CYP inhibitory promiscuity	-	0.6354	63.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5350	53.50%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.7224	72.24%
Skin irritation	-	0.5712	57.12%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.5918	59.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.5435	54.35%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8115	81.15%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7608	76.08%
Acute Oral Toxicity (c)	III	0.5728	57.28%
Estrogen receptor binding	+	0.6365	63.65%
Androgen receptor binding	+	0.6166	61.66%
Thyroid receptor binding	+	0.7001	70.01%
Glucocorticoid receptor binding	+	0.6796	67.96%
Aromatase binding	+	0.6041	60.41%
PPAR gamma	+	0.6728	67.28%
Honey bee toxicity	-	0.7995	79.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.85%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.23%	96.09%
CHEMBL240	Q12809	HERG	90.13%	89.76%
CHEMBL2581	P07339	Cathepsin D	89.47%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.94%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.73%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.89%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.14%	94.00%
CHEMBL1871	P10275	Androgen Receptor	83.05%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.01%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.89%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.60%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.01%	97.33%
CHEMBL1902	P62942	FK506-binding protein 1A	80.21%	97.05%

Plants that contains it

• Senecio gallicus

Cross-Links

• PubChem: 162860169
• LOTUS: LTS0252149
• wikiData: Q105300651