Xylariterpenoid G

Details

• Internal ID: 3f38c167-9c73-4831-a3ff-cf4aab86381c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one
• InChI: InChI=1S/C15H26O4/c1-13(2,18)11(16)5-6-14(3)9-7-10(14)15(4,19)12(17)8-9/h9-11,16,18-19H,5-8H2,1-4H3/t9-,10-,11-,14-,15-/m1/s1
• InChI Key: JIZQPOREVYSPIW-KAILVDNBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9720	97.20%
Caco-2	+	0.5102	51.02%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8454	84.54%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9398	93.98%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7976	79.76%
P-glycoprotein inhibitior	-	0.8817	88.17%
P-glycoprotein substrate	-	0.7321	73.21%
CYP3A4 substrate	+	0.5365	53.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	-	0.7281	72.81%
CYP2C9 inhibition	-	0.8717	87.17%
CYP2C19 inhibition	-	0.8757	87.57%
CYP2D6 inhibition	-	0.9546	95.46%
CYP1A2 inhibition	-	0.8780	87.80%
CYP2C8 inhibition	-	0.9199	91.99%
CYP inhibitory promiscuity	-	0.9788	97.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7502	75.02%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8038	80.38%
Skin irritation	+	0.5096	50.96%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6317	63.17%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6517	65.17%
skin sensitisation	-	0.6356	63.56%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5338	53.38%
Acute Oral Toxicity (c)	III	0.7182	71.82%
Estrogen receptor binding	+	0.6271	62.71%
Androgen receptor binding	-	0.5473	54.73%
Thyroid receptor binding	+	0.6087	60.87%
Glucocorticoid receptor binding	+	0.7011	70.11%
Aromatase binding	+	0.6056	60.56%
PPAR gamma	-	0.6094	60.94%
Honey bee toxicity	-	0.8084	80.84%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9729	97.29%

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	99.13%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.88%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.04%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	88.51%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	84.60%	98.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.89%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	83.18%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.51%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.88%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.66%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590232
• LOTUS: LTS0113739
• wikiData: Q105129484