6-(Furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-18-one

Details

• Internal ID: 951c1011-d973-4190-a5db-d1f361bd9024
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: 6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-18-one
• InChI: InChI=1S/C26H32O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,8-10,12-13,16,18,20-22,28H,5,7,11,14H2,1-4H3
• InChI Key: AEPJQKVEJDKGIZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₄
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.23005950 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.66
• H-Bond Acceptor: 4
• 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	+	0.9952	99.52%
Caco-2	-	0.5687	56.87%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8131	81.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7304	73.04%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9602	96.02%
P-glycoprotein inhibitior	+	0.6324	63.24%
P-glycoprotein substrate	-	0.5451	54.51%
CYP3A4 substrate	+	0.6851	68.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	+	0.5502	55.02%
CYP2C9 inhibition	-	0.7166	71.66%
CYP2C19 inhibition	-	0.7295	72.95%
CYP2D6 inhibition	-	0.8717	87.17%
CYP1A2 inhibition	+	0.5072	50.72%
CYP2C8 inhibition	+	0.5544	55.44%
CYP inhibitory promiscuity	-	0.5881	58.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4397	43.97%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9644	96.44%
Skin irritation	-	0.5765	57.65%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7900	79.00%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5081	50.81%
skin sensitisation	-	0.8795	87.95%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4532	45.32%
Acute Oral Toxicity (c)	III	0.5792	57.92%
Estrogen receptor binding	+	0.8647	86.47%
Androgen receptor binding	+	0.6899	68.99%
Thyroid receptor binding	+	0.6800	68.00%
Glucocorticoid receptor binding	+	0.8707	87.07%
Aromatase binding	+	0.7909	79.09%
PPAR gamma	+	0.5645	56.45%
Honey bee toxicity	-	0.8357	83.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9970	99.70%

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	96.55%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.97%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.97%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.71%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.02%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.66%	97.28%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.58%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.31%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.09%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.94%	95.89%

Plants that contains it

• Chisocheton ceramicus

Cross-Links

• PubChem: 74819753
• LOTUS: LTS0059832
• wikiData: Q104910322