17-(Furan-3-yl)-2-methyl-5,14,16-trioxapentacyclo[9.7.0.01,15.04,12.07,12]octadecane-4,7-diol

Details

• Internal ID: 09b89a78-6661-4e7a-b909-10f401ab6d12
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 17-(furan-3-yl)-2-methyl-5,14,16-trioxapentacyclo[9.7.0.01,15.04,12.07,12]octadecane-4,7-diol
• InChI: InChI=1S/C20H26O6/c1-12-7-20(22)19-11-24-16-18(12,8-14(26-16)13-4-6-23-9-13)15(19)3-2-5-17(19,21)10-25-20/h4,6,9,12,14-16,21-22H,2-3,5,7-8,10-11H2,1H3
• InChI Key: REJHHWGGOQFFHA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 81.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9100	91.00%
Caco-2	-	0.5479	54.79%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6599	65.99%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8126	81.26%
OATP1B3 inhibitior	+	0.9191	91.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7852	78.52%
BSEP inhibitior	-	0.6298	62.98%
P-glycoprotein inhibitior	-	0.8230	82.30%
P-glycoprotein substrate	-	0.6318	63.18%
CYP3A4 substrate	+	0.6222	62.22%
CYP2C9 substrate	-	0.5985	59.85%
CYP2D6 substrate	-	0.8134	81.34%
CYP3A4 inhibition	-	0.9143	91.43%
CYP2C9 inhibition	-	0.8738	87.38%
CYP2C19 inhibition	-	0.8311	83.11%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.8942	89.42%
CYP2C8 inhibition	+	0.5265	52.65%
CYP inhibitory promiscuity	-	0.9429	94.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4844	48.44%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9487	94.87%
Skin irritation	-	0.7658	76.58%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8142	81.42%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6068	60.68%
skin sensitisation	-	0.9284	92.84%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5985	59.85%
Acute Oral Toxicity (c)	III	0.3747	37.47%
Estrogen receptor binding	+	0.8976	89.76%
Androgen receptor binding	+	0.7471	74.71%
Thyroid receptor binding	+	0.6420	64.20%
Glucocorticoid receptor binding	+	0.7159	71.59%
Aromatase binding	+	0.8112	81.12%
PPAR gamma	+	0.6476	64.76%
Honey bee toxicity	-	0.8808	88.08%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8667	86.67%

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	97.84%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.92%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.47%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.51%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.86%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.75%	89.62%
CHEMBL221	P23219	Cyclooxygenase-1	81.91%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.22%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	80.48%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.46%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.16%	95.50%

Plants that contains it

• Teucrium polium

Cross-Links

• PubChem: 162844054
• LOTUS: LTS0215403
• wikiData: Q105234910