7-(Furan-3-yl)-13,15,19-trihydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-5-one

Details

• Internal ID: 2637591b-f5d0-4577-b0f2-614e36eb88ef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: 7-(furan-3-yl)-13,15,19-trihydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-5-one
• InChI: InChI=1S/C26H36O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-20,27-29H,6,8,10-11H2,1-5H3
• InChI Key: MGQUMSFBIYXTTE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₇
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.24610348 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9201	92.01%
Caco-2	-	0.7012	70.12%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.8078	80.78%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6322	63.22%
P-glycoprotein inhibitior	-	0.5775	57.75%
P-glycoprotein substrate	-	0.6444	64.44%
CYP3A4 substrate	+	0.6653	66.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8019	80.19%
CYP3A4 inhibition	+	0.7954	79.54%
CYP2C9 inhibition	-	0.8243	82.43%
CYP2C19 inhibition	-	0.8445	84.45%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.8135	81.35%
CYP2C8 inhibition	+	0.4849	48.49%
CYP inhibitory promiscuity	-	0.9244	92.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5261	52.61%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9317	93.17%
Skin irritation	-	0.6398	63.98%
Skin corrosion	-	0.8811	88.11%
Ames mutagenesis	-	0.7219	72.19%
Human Ether-a-go-go-Related Gene inhibition	-	0.3685	36.85%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8393	83.93%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6901	69.01%
Acute Oral Toxicity (c)	I	0.3859	38.59%
Estrogen receptor binding	+	0.8508	85.08%
Androgen receptor binding	+	0.7452	74.52%
Thyroid receptor binding	+	0.6345	63.45%
Glucocorticoid receptor binding	+	0.7739	77.39%
Aromatase binding	+	0.8097	80.97%
PPAR gamma	+	0.6362	63.62%
Honey bee toxicity	-	0.7868	78.68%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9370	93.70%

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	94.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.88%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.87%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.36%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.96%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.51%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	84.39%	83.82%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.43%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.82%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.36%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.21%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.20%	94.00%

Plants that contains it

• Swietenia mahagoni

Cross-Links

• PubChem: 4003969
• LOTUS: LTS0025189
• wikiData: Q105163521