(1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene

Details

• Internal ID: 1dc31c58-7024-4731-9159-d0bab6cca712
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene
• InChI: InChI=1S/C21H32O3/c1-14(2)7-5-9-16-13-23-21-19-17(16)12-11-15(3)8-6-10-18(19)20(22-4)24-21/h7-8,10,16-17,19-21H,5-6,9,11-13H2,1-4H3/b15-8+,18-10+/t16-,17+,19+,20-,21-/m1/s1
• InChI Key: KAYSVGOCNJQKMY-QEAJPVFGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₃
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.23514488 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 5.00
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.9248	92.48%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6207	62.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9054	90.54%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6990	69.90%
P-glycoprotein inhibitior	-	0.5303	53.03%
P-glycoprotein substrate	-	0.6539	65.39%
CYP3A4 substrate	+	0.6102	61.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7635	76.35%
CYP3A4 inhibition	-	0.8338	83.38%
CYP2C9 inhibition	-	0.6810	68.10%
CYP2C19 inhibition	-	0.6979	69.79%
CYP2D6 inhibition	-	0.7345	73.45%
CYP1A2 inhibition	+	0.5230	52.30%
CYP2C8 inhibition	+	0.4549	45.49%
CYP inhibitory promiscuity	-	0.6830	68.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6413	64.13%
Eye corrosion	-	0.9436	94.36%
Eye irritation	-	0.9202	92.02%
Skin irritation	-	0.7472	74.72%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8658	86.58%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7037	70.37%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5845	58.45%
Acute Oral Toxicity (c)	III	0.6539	65.39%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6466	64.66%
Thyroid receptor binding	-	0.5157	51.57%
Glucocorticoid receptor binding	+	0.5479	54.79%
Aromatase binding	-	0.8062	80.62%
PPAR gamma	-	0.5345	53.45%
Honey bee toxicity	-	0.7465	74.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9747	97.47%

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	98.55%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.29%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	93.14%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.54%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	87.13%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.17%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.92%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.80%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.35%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.03%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.76%	89.00%
CHEMBL1871	P10275	Androgen Receptor	80.06%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162896263
• LOTUS: LTS0245240
• wikiData: Q105138041