Wxzummwumighgl-pbuvfvdjsa-

Details

• Internal ID: 0b4604dc-1c61-4d5f-a4cd-164eeb0c9027
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1S,3R,4S,5R)-4-hydroxy-3,7,7-trimethyl-12-oxatetracyclo[8.3.0.01,3.05,9]tridec-9-en-13-one
• InChI: InChI=1S/C15H20O3/c1-13(2)4-8-9(5-13)11(16)14(3)7-15(14)10(8)6-18-12(15)17/h9,11,16H,4-7H2,1-3H3/t9-,11+,14+,15-/m1/s1
• InChI Key: WXZUMMWUMIGHGL-PBUVFVDJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• InChI=1/C15H20O3/c1-13(2)4-8-9(5-13)11(16)14(3)7-15(14)10(8)6-18-12(15)17/h9,11,16H,4-7H2,1-3H3/t9-,11+,14+,15-/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6902	69.02%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7687	76.87%
OATP2B1 inhibitior	-	0.8455	84.55%
OATP1B1 inhibitior	+	0.9127	91.27%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7102	71.02%
P-glycoprotein inhibitior	-	0.9108	91.08%
P-glycoprotein substrate	-	0.8236	82.36%
CYP3A4 substrate	+	0.5674	56.74%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7831	78.31%
CYP3A4 inhibition	-	0.6962	69.62%
CYP2C9 inhibition	-	0.6529	65.29%
CYP2C19 inhibition	-	0.7139	71.39%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.5197	51.97%
CYP2C8 inhibition	-	0.9195	91.95%
CYP inhibitory promiscuity	-	0.7132	71.32%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5713	57.13%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.5997	59.97%
Skin irritation	-	0.6187	61.87%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7272	72.72%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6335	63.35%
skin sensitisation	-	0.6592	65.92%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7560	75.60%
Acute Oral Toxicity (c)	III	0.5101	51.01%
Estrogen receptor binding	-	0.6891	68.91%
Androgen receptor binding	+	0.6708	67.08%
Thyroid receptor binding	-	0.6360	63.60%
Glucocorticoid receptor binding	-	0.5493	54.93%
Aromatase binding	-	0.6993	69.93%
PPAR gamma	-	0.6464	64.64%
Honey bee toxicity	-	0.9062	90.62%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.95%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.79%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.64%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	85.90%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.79%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.50%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.40%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.04%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14544230
• LOTUS: LTS0087848
• wikiData: Q105322008