Evodone

Details

• Internal ID: 48c05378-9ed9-4d3e-ac39-964dec4cc6f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (6S)-3,6-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one
• SMILES (Canonical): CC1CC2=C(C(=CO2)C)C(=O)C1
• SMILES (Isomeric): C[C@H]1CC2=C(C(=CO2)C)C(=O)C1
• InChI: InChI=1S/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1
• InChI Key: SMUXTLISYBPIAU-ZCFIWIBFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 529-63-5
• C09858
• AC1L9CW8
• CTK1H1276
• SureCN351647
• SCHEMBL351647
• CHEBI:4949
• DTXSID10331837
• Q27106584

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8289	82.89%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4631	46.31%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9381	93.81%
OATP1B3 inhibitior	+	0.9750	97.50%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8011	80.11%
P-glycoprotein inhibitior	-	0.9670	96.70%
P-glycoprotein substrate	-	0.9385	93.85%
CYP3A4 substrate	-	0.6183	61.83%
CYP2C9 substrate	+	0.7954	79.54%
CYP2D6 substrate	-	0.8154	81.54%
CYP3A4 inhibition	-	0.9188	91.88%
CYP2C9 inhibition	-	0.8424	84.24%
CYP2C19 inhibition	-	0.5831	58.31%
CYP2D6 inhibition	-	0.9482	94.82%
CYP1A2 inhibition	+	0.6990	69.90%
CYP2C8 inhibition	-	0.9535	95.35%
CYP inhibitory promiscuity	-	0.8214	82.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8619	86.19%
Carcinogenicity (trinary)	Non-required	0.5422	54.22%
Eye corrosion	-	0.7985	79.85%
Eye irritation	+	0.8313	83.13%
Skin irritation	-	0.5933	59.33%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7534	75.34%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	+	0.6670	66.70%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5657	56.57%
Acute Oral Toxicity (c)	III	0.7238	72.38%
Estrogen receptor binding	-	0.9812	98.12%
Androgen receptor binding	-	0.6324	63.24%
Thyroid receptor binding	-	0.7854	78.54%
Glucocorticoid receptor binding	-	0.8313	83.13%
Aromatase binding	-	0.8616	86.16%
PPAR gamma	-	0.7978	79.78%
Honey bee toxicity	-	0.8997	89.97%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7276	72.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.92%	86.00%
CHEMBL2581	P07339	Cathepsin D	90.33%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.26%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.56%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.19%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.75%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.49%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.12%	93.65%

Plants that contains it

• Clinopodium ashei
• Euodia hortensis
• Gladiolus italicus

Cross-Links

• PubChem: 442471
• LOTUS: LTS0123186
• wikiData: Q27106584