(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one

Details

• Internal ID: e2f77894-d2ed-429d-a160-1c93b165c7f9
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one
• InChI: InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1
• InChI Key: IQBNPOCCTRIDCK-KATARQTJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₄
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9199	91.99%
Caco-2	+	0.6318	63.18%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7527	75.27%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9293	92.93%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9732	97.32%
P-glycoprotein inhibitior	-	0.9526	95.26%
P-glycoprotein substrate	-	0.7978	79.78%
CYP3A4 substrate	-	0.5695	56.95%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	-	0.6857	68.57%
CYP2C9 inhibition	-	0.8958	89.58%
CYP2C19 inhibition	-	0.7790	77.90%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.9082	90.82%
CYP2C8 inhibition	-	0.9768	97.68%
CYP inhibitory promiscuity	-	0.9695	96.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8815	88.15%
Carcinogenicity (trinary)	Non-required	0.7573	75.73%
Eye corrosion	-	0.9708	97.08%
Eye irritation	-	0.7685	76.85%
Skin irritation	-	0.6844	68.44%
Skin corrosion	-	0.8986	89.86%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7546	75.46%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5649	56.49%
skin sensitisation	-	0.8496	84.96%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5210	52.10%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5574	55.74%
Acute Oral Toxicity (c)	III	0.6126	61.26%
Estrogen receptor binding	-	0.5468	54.68%
Androgen receptor binding	-	0.7822	78.22%
Thyroid receptor binding	-	0.5760	57.60%
Glucocorticoid receptor binding	-	0.6288	62.88%
Aromatase binding	-	0.8170	81.70%
PPAR gamma	-	0.8280	82.80%
Honey bee toxicity	-	0.9494	94.94%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8488	84.88%

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	96.53%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.31%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.22%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.18%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.27%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.72%	98.75%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.28%	86.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.88%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.02%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162937952
• LOTUS: LTS0099726
• wikiData: Q105117652