Methynolide

Details

• Internal ID: 0fc60f76-3550-48f6-b177-fe0882bc9f33
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (9E)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
• InChI: InChI=1S/C17H28O5/c1-6-14-17(5,21)8-7-13(18)10(2)9-11(3)15(19)12(4)16(20)22-14/h7-8,10-12,14-15,19,21H,6,9H2,1-5H3/b8-7+
• InChI Key: NCFULEXBOBCPCY-BQYQJAHWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₅
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.19367399 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (9E)-12-Ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9721	97.21%
Caco-2	+	0.5125	51.25%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5664	56.64%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.9200	92.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9400	94.00%
P-glycoprotein inhibitior	-	0.8555	85.55%
P-glycoprotein substrate	-	0.6700	67.00%
CYP3A4 substrate	+	0.5827	58.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8970	89.70%
CYP3A4 inhibition	-	0.7256	72.56%
CYP2C9 inhibition	-	0.9208	92.08%
CYP2C19 inhibition	-	0.8845	88.45%
CYP2D6 inhibition	-	0.9576	95.76%
CYP1A2 inhibition	-	0.8397	83.97%
CYP2C8 inhibition	-	0.8976	89.76%
CYP inhibitory promiscuity	-	0.9680	96.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5872	58.72%
Eye corrosion	-	0.9661	96.61%
Eye irritation	-	0.9705	97.05%
Skin irritation	-	0.5989	59.89%
Skin corrosion	-	0.8572	85.72%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6072	60.72%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6838	68.38%
skin sensitisation	-	0.6501	65.01%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5064	50.64%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7491	74.91%
Acute Oral Toxicity (c)	III	0.5915	59.15%
Estrogen receptor binding	+	0.6884	68.84%
Androgen receptor binding	+	0.5752	57.52%
Thyroid receptor binding	+	0.5389	53.89%
Glucocorticoid receptor binding	+	0.5895	58.95%
Aromatase binding	-	0.7042	70.42%
PPAR gamma	-	0.5117	51.17%
Honey bee toxicity	-	0.8823	88.23%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9099	90.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.24%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.32%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.83%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.06%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.97%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.65%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.82%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.55%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.36%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.34%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	82.84%	98.59%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.56%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13859441
• LOTUS: LTS0075245
• wikiData: Q77489593