5'-(Furan-3-yl)-6-hydroxy-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione

Details

• Internal ID: 094db9ad-676d-43db-9260-18e7443fcd8d
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5'-(furan-3-yl)-6-hydroxy-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione
• InChI: InChI=1S/C20H20O7/c1-10-4-16-20(9-21)13(17(23)27-16)5-12(22)6-15(20)19(10)7-14(26-18(19)24)11-2-3-25-8-11/h2-3,5,8,12,14-16,21-22H,1,4,6-7,9H2
• InChI Key: ZAZROHOZFKJEQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₇
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12090297 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	-	0.7733	77.33%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7942	79.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7640	76.40%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7902	79.02%
P-glycoprotein inhibitior	-	0.7086	70.86%
P-glycoprotein substrate	-	0.6219	62.19%
CYP3A4 substrate	+	0.6416	64.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8408	84.08%
CYP3A4 inhibition	-	0.6059	60.59%
CYP2C9 inhibition	-	0.7722	77.22%
CYP2C19 inhibition	-	0.7758	77.58%
CYP2D6 inhibition	-	0.8867	88.67%
CYP1A2 inhibition	-	0.8506	85.06%
CYP2C8 inhibition	+	0.4935	49.35%
CYP inhibitory promiscuity	-	0.7620	76.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4450	44.50%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.8592	85.92%
Skin irritation	-	0.7043	70.43%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6465	64.65%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	-	0.8131	81.31%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4606	46.06%
Acute Oral Toxicity (c)	III	0.4771	47.71%
Estrogen receptor binding	+	0.7931	79.31%
Androgen receptor binding	+	0.6284	62.84%
Thyroid receptor binding	-	0.5520	55.20%
Glucocorticoid receptor binding	+	0.6457	64.57%
Aromatase binding	+	0.6507	65.07%
PPAR gamma	+	0.5238	52.38%
Honey bee toxicity	-	0.7251	72.51%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9844	98.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.77%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.70%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.87%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.67%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.04%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.94%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	81.58%	98.03%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.08%	96.37%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.19%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.16%	94.00%

Plants that contains it

• Croton sublyratus

Cross-Links

• PubChem: 78385415
• LOTUS: LTS0028881
• wikiData: Q105370388