Xylariterpenoid E

Details

• Internal ID: 29be2921-a33d-422f-ba8d-e940e1b55581
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 3-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]propanoic acid
• InChI: InChI=1S/C12H16O3/c1-7-5-10(13)9-6-8(7)12(9,2)4-3-11(14)15/h5,8-9H,3-4,6H2,1-2H3,(H,14,15)/t8-,9+,12-/m0/s1
• InChI Key: ONBITTFKDNJNTM-SBMIAAHKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.7157	71.57%
Blood Brain Barrier	+	0.5185	51.85%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8512	85.12%
OATP2B1 inhibitior	-	0.8424	84.24%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6099	60.99%
BSEP inhibitior	-	0.9216	92.16%
P-glycoprotein inhibitior	-	0.9765	97.65%
P-glycoprotein substrate	-	0.7696	76.96%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.9083	90.83%
CYP3A4 inhibition	-	0.7876	78.76%
CYP2C9 inhibition	-	0.8972	89.72%
CYP2C19 inhibition	-	0.9029	90.29%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.9591	95.91%
CYP2C8 inhibition	-	0.9362	93.62%
CYP inhibitory promiscuity	-	0.9715	97.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5824	58.24%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.5682	56.82%
Skin irritation	+	0.4914	49.14%
Skin corrosion	-	0.9569	95.69%
Ames mutagenesis	-	0.8144	81.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.6477	64.77%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6170	61.70%
skin sensitisation	+	0.5231	52.31%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7390	73.90%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7662	76.62%
Acute Oral Toxicity (c)	III	0.7306	73.06%
Estrogen receptor binding	-	0.9067	90.67%
Androgen receptor binding	-	0.6768	67.68%
Thyroid receptor binding	-	0.7577	75.77%
Glucocorticoid receptor binding	-	0.6705	67.05%
Aromatase binding	-	0.8880	88.80%
PPAR gamma	-	0.6903	69.03%
Honey bee toxicity	-	0.9497	94.97%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	94.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.17%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.13%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.54%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.51%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.29%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.49%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590230
• LOTUS: LTS0251515
• wikiData: Q105194577