Oxirapentyn

Details

• Internal ID: 48fad5f3-dbe8-431c-b5de-eaecf1d726bf
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1S,3S,5S,7S,8S,11R)-10,10-dimethyl-5-(3-methylbut-3-en-1-ynyl)-4-oxo-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecan-11-yl] acetate
• InChI: InChI=1S/C18H20O6/c1-9(2)6-7-17-12(20)13-18(23-13)8-11(21-10(3)19)16(4,5)22-15(18)14(17)24-17/h11,13-15H,1,8H2,2-5H3/t11-,13-,14+,15+,17-,18-/m1/s1
• InChI Key: UDLWCNHPUOUNNV-DAWOBSAHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 77.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	-	0.5162	51.62%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6007	60.07%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8870	88.70%
OATP1B3 inhibitior	+	0.9275	92.75%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9011	90.11%
P-glycoprotein inhibitior	-	0.5858	58.58%
P-glycoprotein substrate	-	0.8540	85.40%
CYP3A4 substrate	+	0.6278	62.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8559	85.59%
CYP3A4 inhibition	+	0.6593	65.93%
CYP2C9 inhibition	-	0.8921	89.21%
CYP2C19 inhibition	-	0.7760	77.60%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.8141	81.41%
CYP2C8 inhibition	-	0.7090	70.90%
CYP inhibitory promiscuity	-	0.8109	81.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5885	58.85%
Eye corrosion	-	0.9798	97.98%
Eye irritation	-	0.9368	93.68%
Skin irritation	-	0.6509	65.09%
Skin corrosion	-	0.9008	90.08%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7216	72.16%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.6089	60.89%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.8869	88.69%
Acute Oral Toxicity (c)	III	0.5484	54.84%
Estrogen receptor binding	+	0.8640	86.40%
Androgen receptor binding	+	0.7058	70.58%
Thyroid receptor binding	+	0.6388	63.88%
Glucocorticoid receptor binding	+	0.5770	57.70%
Aromatase binding	+	0.6473	64.73%
PPAR gamma	+	0.7132	71.32%
Honey bee toxicity	-	0.7105	71.05%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9801	98.01%

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	93.62%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.84%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.64%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.90%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.84%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.03%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.62%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.56%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.28%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.65%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.18%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589044
• LOTUS: LTS0144125
• wikiData: Q104395883