1-(Furan-3-yl)-8,13-dihydroxy-6,12,14-trimethyl-2,4,10,16-tetraoxapentacyclo[11.3.1.03,15.06,15.09,14]heptadecane-5,11-dione

Details

• Internal ID: 4cfcc3cd-200d-4e23-bc81-b437169a1c8c
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1-(furan-3-yl)-8,13-dihydroxy-6,12,14-trimethyl-2,4,10,16-tetraoxapentacyclo[11.3.1.03,15.06,15.09,14]heptadecane-5,11-dione
• InChI: InChI=1S/C20H22O9/c1-9-13(22)26-12-11(21)6-16(2)14(23)27-15-20(16)17(12,3)18(9,24)8-19(28-15,29-20)10-4-5-25-7-10/h4-5,7,9,11-12,15,21,24H,6,8H2,1-3H3
• InChI Key: QRLHGBOGWDDWFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₉
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.12638228 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.57
• H-Bond Acceptor: 9
• 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	+	0.9682	96.82%
Caco-2	-	0.6324	63.24%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5987	59.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8410	84.10%
OATP1B3 inhibitior	+	0.8516	85.16%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8531	85.31%
P-glycoprotein inhibitior	-	0.6235	62.35%
P-glycoprotein substrate	-	0.5377	53.77%
CYP3A4 substrate	+	0.6856	68.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.6835	68.35%
CYP2C9 inhibition	-	0.9265	92.65%
CYP2C19 inhibition	-	0.9434	94.34%
CYP2D6 inhibition	-	0.9584	95.84%
CYP1A2 inhibition	-	0.9092	90.92%
CYP2C8 inhibition	-	0.6570	65.70%
CYP inhibitory promiscuity	-	0.9678	96.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4116	41.16%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9263	92.63%
Skin irritation	-	0.6412	64.12%
Skin corrosion	-	0.8368	83.68%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7015	70.15%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6245	62.45%
skin sensitisation	-	0.8508	85.08%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6141	61.41%
Acute Oral Toxicity (c)	III	0.3966	39.66%
Estrogen receptor binding	+	0.8282	82.82%
Androgen receptor binding	+	0.7637	76.37%
Thyroid receptor binding	+	0.6330	63.30%
Glucocorticoid receptor binding	+	0.6980	69.80%
Aromatase binding	+	0.7157	71.57%
PPAR gamma	+	0.6529	65.29%
Honey bee toxicity	-	0.8335	83.35%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9307	93.07%

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	96.90%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.09%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.48%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.84%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.79%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.68%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.16%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.77%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	83.20%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	82.20%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.92%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162844196
• LOTUS: LTS0153143
• wikiData: Q105226464