2-Ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one

Details

• Internal ID: ec462c6f-1666-4ae5-9b5d-2d3e8f24f30f
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one
• InChI: InChI=1S/C18H28O4/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18-19,21H,2,5-7,9,11-12H2,1H3
• InChI Key: NCPYROXCCSZQKY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₄
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9277	92.77%
Caco-2	-	0.5136	51.36%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6274	62.74%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6792	67.92%
P-glycoprotein inhibitior	-	0.8138	81.38%
P-glycoprotein substrate	-	0.8640	86.40%
CYP3A4 substrate	+	0.5298	52.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.8759	87.59%
CYP2C9 inhibition	-	0.9318	93.18%
CYP2C19 inhibition	-	0.7644	76.44%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	-	0.7377	73.77%
CYP2C8 inhibition	-	0.8988	89.88%
CYP inhibitory promiscuity	-	0.9638	96.38%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6279	62.79%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9692	96.92%
Skin irritation	-	0.6241	62.41%
Skin corrosion	-	0.9088	90.88%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4468	44.68%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7820	78.20%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8822	88.22%
Acute Oral Toxicity (c)	III	0.4953	49.53%
Estrogen receptor binding	+	0.5582	55.82%
Androgen receptor binding	-	0.7999	79.99%
Thyroid receptor binding	-	0.5381	53.81%
Glucocorticoid receptor binding	-	0.7224	72.24%
Aromatase binding	-	0.7972	79.72%
PPAR gamma	+	0.5322	53.22%
Honey bee toxicity	-	0.8525	85.25%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8424	84.24%

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	95.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.48%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.06%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.31%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.10%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.89%	90.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.20%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.58%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.42%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.89%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.85%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.69%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85152218
• LOTUS: LTS0208069
• wikiData: Q105177325