yanuthone K

Details

• Internal ID: 0af34060-9e00-42a4-b895-0c512c87265c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
• InChI: InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-24-21(26)15-19(5)22(23(24)28-24)27-20(6)25/h9,11,13,15,22-23H,7-8,10,12,14H2,1-6H3/t22-,23-,24+/m1/s1
• InChI Key: DOKAHTTXUSOTHL-SMIHKQSGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₄
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24570956 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.39
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9732	97.32%
Caco-2	+	0.5639	56.39%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7340	73.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8798	87.98%
OATP1B3 inhibitior	+	0.9161	91.61%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9434	94.34%
P-glycoprotein inhibitior	+	0.8568	85.68%
P-glycoprotein substrate	-	0.7294	72.94%
CYP3A4 substrate	+	0.6325	63.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8909	89.09%
CYP3A4 inhibition	-	0.8371	83.71%
CYP2C9 inhibition	-	0.7692	76.92%
CYP2C19 inhibition	-	0.7073	70.73%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	-	0.7032	70.32%
CYP2C8 inhibition	-	0.7206	72.06%
CYP inhibitory promiscuity	-	0.9333	93.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8443	84.43%
Carcinogenicity (trinary)	Non-required	0.6450	64.50%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.9487	94.87%
Skin irritation	-	0.5630	56.30%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8310	83.10%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.6532	65.32%
skin sensitisation	-	0.6178	61.78%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5614	56.14%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6090	60.90%
Acute Oral Toxicity (c)	III	0.5399	53.99%
Estrogen receptor binding	-	0.5480	54.80%
Androgen receptor binding	+	0.5754	57.54%
Thyroid receptor binding	+	0.5190	51.90%
Glucocorticoid receptor binding	+	0.6332	63.32%
Aromatase binding	+	0.5754	57.54%
PPAR gamma	+	0.5690	56.90%
Honey bee toxicity	-	0.7273	72.73%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9915	99.15%

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	96.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.44%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.72%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.58%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.82%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.33%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.78%	94.62%
CHEMBL340	P08684	Cytochrome P450 3A4	83.83%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.56%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.14%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.24%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.48%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585206
• LOTUS: LTS0015187
• wikiData: Q77385923