5'-(Furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione

Details

• Internal ID: 6e6ba017-cd21-484d-97e6-452f6914b9f3
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: 5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
• InChI: InChI=1S/C20H22O7/c1-10-4-15-19-9-25-17(23)20(19,27-15)6-12(21)5-14(19)18(10)7-13(26-16(18)22)11-2-3-24-8-11/h2-3,8,10,12-15,21H,4-7,9H2,1H3
• InChI Key: NSCSTGLJZSMRIY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 95.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	-	0.6206	62.06%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6881	68.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8303	83.03%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7076	70.76%
P-glycoprotein inhibitior	-	0.7424	74.24%
P-glycoprotein substrate	-	0.5637	56.37%
CYP3A4 substrate	+	0.6205	62.05%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.7715	77.15%
CYP3A4 inhibition	-	0.7938	79.38%
CYP2C9 inhibition	-	0.8006	80.06%
CYP2C19 inhibition	-	0.8209	82.09%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.8695	86.95%
CYP2C8 inhibition	-	0.5978	59.78%
CYP inhibitory promiscuity	-	0.9752	97.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4242	42.42%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9529	95.29%
Skin irritation	-	0.7246	72.46%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6831	68.31%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6970	69.70%
skin sensitisation	-	0.8692	86.92%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5034	50.34%
Estrogen receptor binding	+	0.8949	89.49%
Androgen receptor binding	+	0.7109	71.09%
Thyroid receptor binding	-	0.4917	49.17%
Glucocorticoid receptor binding	+	0.8478	84.78%
Aromatase binding	+	0.8108	81.08%
PPAR gamma	+	0.5406	54.06%
Honey bee toxicity	-	0.8002	80.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9799	97.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.50%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.74%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.81%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.40%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.36%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.15%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.64%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.31%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.53%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.00%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.41%	100.00%

Plants that contains it

• Teucrium chamaedrys

Cross-Links

• PubChem: 5259856
• LOTUS: LTS0162199
• wikiData: Q104394793