2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methyl-8-(2-methyl-1-prop-1-en-2-ylcyclopentyl)oct-5-enal

Details

• Internal ID: 2f524fe9-4474-4107-bcdf-b10af16f7fcc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methyl-8-(2-methyl-1-prop-1-en-2-ylcyclopentyl)oct-5-enal
• InChI: InChI=1S/C25H36O5/c1-17(2)25(13-6-8-19(25)4)14-12-18(3)7-5-9-20(16-26)10-11-22(27)21-15-23(28)30-24(21)29/h7,10,15-16,19,22,24,27,29H,1,5-6,8-9,11-14H2,2-4H3
• InChI Key: FIJWKNVOCSKASL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.25627424 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8812	88.12%
Caco-2	-	0.7372	73.72%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5888	58.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8528	85.28%
OATP1B3 inhibitior	+	0.9155	91.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6521	65.21%
BSEP inhibitior	+	0.7555	75.55%
P-glycoprotein inhibitior	-	0.4328	43.28%
P-glycoprotein substrate	-	0.5161	51.61%
CYP3A4 substrate	+	0.6617	66.17%
CYP2C9 substrate	-	0.6047	60.47%
CYP2D6 substrate	-	0.8864	88.64%
CYP3A4 inhibition	-	0.6417	64.17%
CYP2C9 inhibition	-	0.8427	84.27%
CYP2C19 inhibition	-	0.7894	78.94%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	-	0.7015	70.15%
CYP2C8 inhibition	-	0.5942	59.42%
CYP inhibitory promiscuity	-	0.9313	93.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6385	63.85%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9073	90.73%
Skin irritation	+	0.6098	60.98%
Skin corrosion	-	0.9159	91.59%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4364	43.64%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5725	57.25%
skin sensitisation	-	0.7967	79.67%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7120	71.20%
Acute Oral Toxicity (c)	I	0.3231	32.31%
Estrogen receptor binding	+	0.5375	53.75%
Androgen receptor binding	+	0.5679	56.79%
Thyroid receptor binding	+	0.5615	56.15%
Glucocorticoid receptor binding	+	0.6627	66.27%
Aromatase binding	-	0.5493	54.93%
PPAR gamma	+	0.6225	62.25%
Honey bee toxicity	-	0.7960	79.60%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9828	98.28%

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	98.59%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.47%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.03%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.02%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.47%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.23%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.08%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.98%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.20%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.56%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.70%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.47%	99.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5035803
• LOTUS: LTS0087298
• wikiData: Q104995739