Litseaverticillol H

Details

• Internal ID: ac30ec38-ff61-4aa6-9b3f-d9048fbe07d3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones
• IUPAC Name: (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one
• InChI: InChI=1S/C15H20O3/c1-9(2)13(16)6-5-10(3)7-12-14(17)8-11(4)15(12)18/h7-8,12,14,17H,1,5-6H2,2-4H3/b10-7+/t12-,14+/m1/s1
• InChI Key: TZSBAFUMFLJLRE-UNZKQPITSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxo-hepta-1,6-dienyl]-4-hydroxy-2-methyl-cyclopent-2-en-1-one
• 2-Cyclopenten-1-one, 5-[(1E)-2,6-dimethyl-5-oxo-1,6-heptadienyl]-4-hydroxy-2-methyl-, (4S,5R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.6763	67.63%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6778	67.78%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7802	78.02%
P-glycoprotein inhibitior	-	0.9031	90.31%
P-glycoprotein substrate	-	0.9172	91.72%
CYP3A4 substrate	-	0.5180	51.80%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.7704	77.04%
CYP2C9 inhibition	-	0.8874	88.74%
CYP2C19 inhibition	-	0.8638	86.38%
CYP2D6 inhibition	-	0.8980	89.80%
CYP1A2 inhibition	-	0.7167	71.67%
CYP2C8 inhibition	-	0.9275	92.75%
CYP inhibitory promiscuity	-	0.9262	92.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8050	80.50%
Carcinogenicity (trinary)	Non-required	0.6193	61.93%
Eye corrosion	-	0.9303	93.03%
Eye irritation	+	0.6273	62.73%
Skin irritation	+	0.6317	63.17%
Skin corrosion	-	0.8605	86.05%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7735	77.35%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.5276	52.76%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5396	53.96%
Acute Oral Toxicity (c)	III	0.6775	67.75%
Estrogen receptor binding	-	0.6527	65.27%
Androgen receptor binding	-	0.4896	48.96%
Thyroid receptor binding	-	0.7628	76.28%
Glucocorticoid receptor binding	-	0.5932	59.32%
Aromatase binding	-	0.7299	72.99%
PPAR gamma	+	0.5459	54.59%
Honey bee toxicity	-	0.8303	83.03%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9349	93.49%

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	90.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.93%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.05%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	82.81%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.63%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.82%	89.00%

Plants that contains it

• Litsea verticillata

Cross-Links

• PubChem: 6478030
• LOTUS: LTS0047683
• wikiData: Q105268358