Oxirapentyn B

Details

• Internal ID: 9f8d5128-3f5b-41f3-9115-d0e3de4db77d
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1S,3S,4S,5R,7S,8S,11R)-4-hydroxy-10,10-dimethyl-5-(3-methylbut-3-en-1-ynyl)-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecan-11-yl] acetate
• InChI: InChI=1S/C18H22O6/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/h11-15,20H,1,8H2,2-5H3/t11-,12+,13+,14+,15+,17-,18+/m1/s1
• InChI Key: VGZXBCOMJPJROH-IDQSBKRMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₆
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.14163842 g/mol
• Topological Polar Surface Area (TPSA): 80.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9463	94.63%
Caco-2	-	0.5694	56.94%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6198	61.98%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.9240	92.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8360	83.60%
P-glycoprotein inhibitior	-	0.6893	68.93%
P-glycoprotein substrate	-	0.7850	78.50%
CYP3A4 substrate	+	0.6498	64.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8475	84.75%
CYP3A4 inhibition	-	0.5474	54.74%
CYP2C9 inhibition	-	0.8633	86.33%
CYP2C19 inhibition	-	0.7328	73.28%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.7873	78.73%
CYP2C8 inhibition	-	0.5818	58.18%
CYP inhibitory promiscuity	-	0.8218	82.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5776	57.76%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9400	94.00%
Skin irritation	-	0.6237	62.37%
Skin corrosion	-	0.9146	91.46%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7310	73.10%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.6608	66.08%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7751	77.51%
Acute Oral Toxicity (c)	III	0.4765	47.65%
Estrogen receptor binding	+	0.8194	81.94%
Androgen receptor binding	+	0.6465	64.65%
Thyroid receptor binding	+	0.6935	69.35%
Glucocorticoid receptor binding	+	0.6827	68.27%
Aromatase binding	+	0.7199	71.99%
PPAR gamma	+	0.7921	79.21%
Honey bee toxicity	-	0.6412	64.12%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9632	96.32%

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	94.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.94%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.02%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.79%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.23%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.59%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.12%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586491
• LOTUS: LTS0154134
• wikiData: Q105286254