(2S)-2-hydroxy-2,4-dimethyl-5-[(2Z,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one

Details

• Internal ID: 56cba2c1-09f3-480e-bfef-474ef155588f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (2S)-2-hydroxy-2,4-dimethyl-5-[(2Z,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one
• InChI: InChI=1S/C20H32O3/c1-8-9-13(2)10-14(3)11-15(4)12-16(5)18-17(6)19(21)20(7,22)23-18/h11-14,22H,8-10H2,1-7H3/b15-11+,16-12-/t13-,14-,20-/m0/s1
• InChI Key: KZLGFUZEKMOLGG-OEDDZMFJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	+	0.8003	80.03%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5570	55.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8533	85.33%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7980	79.80%
P-glycoprotein inhibitior	-	0.7572	75.72%
P-glycoprotein substrate	-	0.7355	73.55%
CYP3A4 substrate	+	0.5894	58.94%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8467	84.67%
CYP3A4 inhibition	-	0.6978	69.78%
CYP2C9 inhibition	-	0.8133	81.33%
CYP2C19 inhibition	-	0.6702	67.02%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	+	0.5089	50.89%
CYP2C8 inhibition	-	0.8098	80.98%
CYP inhibitory promiscuity	-	0.7325	73.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5169	51.69%
Eye corrosion	-	0.9465	94.65%
Eye irritation	-	0.9404	94.04%
Skin irritation	+	0.6399	63.99%
Skin corrosion	-	0.8899	88.99%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7542	75.42%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	-	0.6062	60.62%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.7489	74.89%
Acute Oral Toxicity (c)	III	0.6630	66.30%
Estrogen receptor binding	+	0.7596	75.96%
Androgen receptor binding	-	0.5592	55.92%
Thyroid receptor binding	+	0.7068	70.68%
Glucocorticoid receptor binding	+	0.5900	59.00%
Aromatase binding	+	0.6131	61.31%
PPAR gamma	+	0.8222	82.22%
Honey bee toxicity	-	0.9346	93.46%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9665	96.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.24%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	89.42%	98.35%
CHEMBL3401	O75469	Pregnane X receptor	88.22%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.65%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.10%	83.82%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.25%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.00%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.67%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.10%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.86%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.71%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163186831
• LOTUS: LTS0127350
• wikiData: Q105148314