5'-(Furan-2-yl)-5,14-dihydroxy-12-methylspiro[3,7-dioxatetracyclo[8.4.0.01,5.06,8]tetradecane-11,3'-oxolane]-2',4-dione

Details

• Internal ID: 662c4a29-682b-4abe-a1c2-2bb48c46996c
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 5'-(furan-2-yl)-5,14-dihydroxy-12-methylspiro[3,7-dioxatetracyclo[8.4.0.01,5.06,8]tetradecane-11,3'-oxolane]-2',4-dione
• InChI: InChI=1S/C20H22O8/c1-9-5-14(21)19-8-26-17(23)20(19,24)15-11(27-15)6-13(19)18(9)7-12(28-16(18)22)10-3-2-4-25-10/h2-4,9,11-15,21,24H,5-8H2,1H3
• InChI Key: QHSCKUHYGHIDLV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₈
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.13146766 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 8
• 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	+	0.9530	95.30%
Caco-2	-	0.7229	72.29%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6755	67.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9210	92.10%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9114	91.14%
BSEP inhibitior	-	0.8425	84.25%
P-glycoprotein inhibitior	-	0.7244	72.44%
P-glycoprotein substrate	-	0.5703	57.03%
CYP3A4 substrate	+	0.6427	64.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8005	80.05%
CYP3A4 inhibition	-	0.6344	63.44%
CYP2C9 inhibition	-	0.8112	81.12%
CYP2C19 inhibition	-	0.8510	85.10%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.9030	90.30%
CYP2C8 inhibition	-	0.6878	68.78%
CYP inhibitory promiscuity	-	0.9556	95.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5357	53.57%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9451	94.51%
Skin irritation	-	0.7022	70.22%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4874	48.74%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.8737	87.37%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.8122	81.22%
Acute Oral Toxicity (c)	III	0.3421	34.21%
Estrogen receptor binding	+	0.9019	90.19%
Androgen receptor binding	+	0.6744	67.44%
Thyroid receptor binding	+	0.5288	52.88%
Glucocorticoid receptor binding	+	0.7812	78.12%
Aromatase binding	+	0.7740	77.40%
PPAR gamma	+	0.5325	53.25%
Honey bee toxicity	-	0.8198	81.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9878	98.78%

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	93.47%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.40%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.19%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.70%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.49%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.12%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.24%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.12%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.01%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.26%	97.14%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	82.66%	95.48%
CHEMBL2581	P07339	Cathepsin D	81.04%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.59%	94.00%

Plants that contains it

• Teucrium lucidum

Cross-Links

• PubChem: 162872714
• LOTUS: LTS0000857
• wikiData: Q105221128