2-Hydroxy-15,15-dimethoxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

Details

• Internal ID: 16c51a42-08e8-4d96-a15f-fbefd87a1fb5
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 2-hydroxy-15,15-dimethoxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
• InChI: InChI=1S/C18H28O5/c1-13-7-5-4-6-8-14-11-18(21-2,22-3)12-15(14)16(19)9-10-17(20)23-13/h6,8-10,13-16,19H,4-5,7,11-12H2,1-3H3
• InChI Key: BFWCKLCOKLLVJG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₅
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.19367399 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9599	95.99%
Caco-2	+	0.7069	70.69%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5914	59.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.8753	87.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7821	78.21%
BSEP inhibitior	-	0.4642	46.42%
P-glycoprotein inhibitior	-	0.8251	82.51%
P-glycoprotein substrate	-	0.7775	77.75%
CYP3A4 substrate	+	0.6151	61.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9010	90.10%
CYP3A4 inhibition	-	0.7257	72.57%
CYP2C9 inhibition	-	0.8427	84.27%
CYP2C19 inhibition	-	0.8603	86.03%
CYP2D6 inhibition	-	0.9628	96.28%
CYP1A2 inhibition	+	0.6091	60.91%
CYP2C8 inhibition	-	0.8481	84.81%
CYP inhibitory promiscuity	-	0.9705	97.05%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7043	70.43%
Eye corrosion	-	0.9606	96.06%
Eye irritation	-	0.9722	97.22%
Skin irritation	-	0.6163	61.63%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5378	53.78%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5706	57.06%
skin sensitisation	-	0.8001	80.01%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5687	56.87%
Acute Oral Toxicity (c)	III	0.4715	47.15%
Estrogen receptor binding	-	0.5267	52.67%
Androgen receptor binding	-	0.6153	61.53%
Thyroid receptor binding	+	0.5754	57.54%
Glucocorticoid receptor binding	+	0.6493	64.93%
Aromatase binding	-	0.5986	59.86%
PPAR gamma	-	0.5770	57.70%
Honey bee toxicity	-	0.8499	84.99%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9022	90.22%

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	94.11%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.06%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.20%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.30%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.39%	91.07%
CHEMBL2581	P07339	Cathepsin D	85.68%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.98%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.70%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.51%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.14%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.80%	92.94%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.05%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.67%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162915279
• LOTUS: LTS0249590
• wikiData: Q105100637