16-(Furan-3-yl)-2,7,7,11,17-pentamethyl-6,15-dioxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,12-diene-5,10,14-trione

Details

• Internal ID: 2483b547-3425-4c6c-9139-0fd7bdf588e2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: 16-(furan-3-yl)-2,7,7,11,17-pentamethyl-6,15-dioxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,12-diene-5,10,14-trione
• InChI: InChI=1S/C26H30O6/c1-23(2)17-12-19(27)26(5)16(24(17,3)10-7-20(28)32-23)6-9-25(4)18(26)13-21(29)31-22(25)15-8-11-30-14-15/h7-8,10-11,13-14,16-17,22H,6,9,12H2,1-5H3
• InChI Key: YZZFROHUVGUEKN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₆
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.20423867 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.71
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	-	0.5526	55.26%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7916	79.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.4089	40.89%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9332	93.32%
P-glycoprotein inhibitior	+	0.7781	77.81%
P-glycoprotein substrate	-	0.6288	62.88%
CYP3A4 substrate	+	0.6499	64.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8790	87.90%
CYP3A4 inhibition	+	0.6775	67.75%
CYP2C9 inhibition	-	0.7555	75.55%
CYP2C19 inhibition	-	0.7910	79.10%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	-	0.7062	70.62%
CYP2C8 inhibition	+	0.6254	62.54%
CYP inhibitory promiscuity	-	0.8027	80.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4744	47.44%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9301	93.01%
Skin irritation	-	0.5972	59.72%
Skin corrosion	-	0.8475	84.75%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8350	83.50%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5573	55.73%
skin sensitisation	-	0.7616	76.16%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6425	64.25%
Acute Oral Toxicity (c)	III	0.3635	36.35%
Estrogen receptor binding	+	0.8686	86.86%
Androgen receptor binding	+	0.7152	71.52%
Thyroid receptor binding	+	0.6948	69.48%
Glucocorticoid receptor binding	+	0.8597	85.97%
Aromatase binding	+	0.7721	77.21%
PPAR gamma	+	0.7396	73.96%
Honey bee toxicity	-	0.8851	88.51%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9956	99.56%

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	95.65%	91.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	91.97%	91.38%
CHEMBL3524	P56524	Histone deacetylase 4	91.14%	92.97%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.80%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.47%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.99%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.20%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.17%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.45%	82.69%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.63%	96.00%

Plants that contains it

• Harrisonia abyssinica

Cross-Links

• PubChem: 85342746
• LOTUS: LTS0013755
• wikiData: Q105369622