xeniolide-G

Details

• Internal ID: a0dfdb68-0d01-47e6-964b-f13e6e1db855
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4E,4aS,11aR)-8-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one
• InChI: InChI=1S/C20H28O5/c1-13-7-9-16-15(6-5-11-20(3,4)22)12-24-19(21)18(16)14(2)8-10-17(13)25-23/h5-6,11,16-18,22-23H,1-2,7-10,12H2,3-4H3/b11-5+,15-6-/t16-,17?,18+/m1/s1
• InChI Key: RBMLFMIIGOFFQM-YSSVXLFKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL465676

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9190	91.90%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8860	88.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8921	89.21%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7096	70.96%
BSEP inhibitior	+	0.8232	82.32%
P-glycoprotein inhibitior	-	0.6473	64.73%
P-glycoprotein substrate	-	0.7803	78.03%
CYP3A4 substrate	+	0.6168	61.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8790	87.90%
CYP3A4 inhibition	-	0.8720	87.20%
CYP2C9 inhibition	-	0.8343	83.43%
CYP2C19 inhibition	-	0.7152	71.52%
CYP2D6 inhibition	-	0.8610	86.10%
CYP1A2 inhibition	-	0.6838	68.38%
CYP2C8 inhibition	+	0.4555	45.55%
CYP inhibitory promiscuity	-	0.8579	85.79%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6446	64.46%
Eye corrosion	-	0.9660	96.60%
Eye irritation	-	0.8944	89.44%
Skin irritation	-	0.7448	74.48%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5432	54.32%
Micronuclear	-	0.8041	80.41%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7192	71.92%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5975	59.75%
Acute Oral Toxicity (c)	III	0.5834	58.34%
Estrogen receptor binding	+	0.6542	65.42%
Androgen receptor binding	+	0.5349	53.49%
Thyroid receptor binding	+	0.7369	73.69%
Glucocorticoid receptor binding	+	0.6628	66.28%
Aromatase binding	-	0.6593	65.93%
PPAR gamma	+	0.5675	56.75%
Honey bee toxicity	-	0.8283	82.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9637	96.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	97.92%	83.57%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.70%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.02%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.66%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.29%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	83.46%	99.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.46%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.26%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.03%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.74%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.33%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10247161
• LOTUS: LTS0054256
• wikiData: Q105233193