12-Ethyl-8-hydroxy-5-(2-hydroxybutyl)-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione

Details

• Internal ID: 6aac5166-8e6d-4d90-97f5-d050f547866e
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 12-ethyl-8-hydroxy-5-(2-hydroxybutyl)-2,9-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
• InChI: InChI=1S/C22H38O7/c1-5-15(23)11-17-7-9-19(24)13(3)21(25)28-16(6-2)12-18-8-10-20(27-18)14(4)22(26)29-17/h13-20,23-24H,5-12H2,1-4H3
• InChI Key: LCVDIZRTXONOQH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₇
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.26175355 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9279	92.79%
Caco-2	+	0.5146	51.46%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7207	72.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8919	89.19%
OATP1B3 inhibitior	+	0.8930	89.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5078	50.78%
P-glycoprotein inhibitior	-	0.5364	53.64%
P-glycoprotein substrate	+	0.5209	52.09%
CYP3A4 substrate	+	0.5679	56.79%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.7030	70.30%
CYP2C9 inhibition	-	0.9064	90.64%
CYP2C19 inhibition	-	0.8716	87.16%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	-	0.8875	88.75%
CYP2C8 inhibition	-	0.8455	84.55%
CYP inhibitory promiscuity	-	0.9838	98.38%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6694	66.94%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9020	90.20%
Skin irritation	-	0.6399	63.99%
Skin corrosion	-	0.8876	88.76%
Ames mutagenesis	-	0.6734	67.34%
Human Ether-a-go-go-Related Gene inhibition	-	0.4558	45.58%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.7076	70.76%
skin sensitisation	-	0.9178	91.78%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4841	48.41%
Acute Oral Toxicity (c)	III	0.4195	41.95%
Estrogen receptor binding	+	0.8190	81.90%
Androgen receptor binding	-	0.4845	48.45%
Thyroid receptor binding	+	0.5722	57.22%
Glucocorticoid receptor binding	+	0.6487	64.87%
Aromatase binding	+	0.5614	56.14%
PPAR gamma	+	0.5324	53.24%
Honey bee toxicity	-	0.8595	85.95%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8916	89.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.18%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.21%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	90.51%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.93%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.50%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.08%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.84%	94.66%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.33%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.73%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.82%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74041527
• LOTUS: LTS0157444
• wikiData: Q104170831