Oleodaphnone

Details

• Internal ID: 4ccaed1c-db3b-43d5-9e92-13a957a3f072
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,4-dimethyl-7-prop-1-en-2-yl-3,6,7,8-tetrahydroazulene-2,5-dione
• SMILES (Canonical): CC1=C2CC(CC(=O)C(=C2CC1=O)C)C(=C)C
• SMILES (Isomeric): CC1=C2CC(CC(=O)C(=C2CC1=O)C)C(=C)C
• InChI: InChI=1S/C15H18O2/c1-8(2)11-5-12-9(3)15(17)7-13(12)10(4)14(16)6-11/h11H,1,5-7H2,2-4H3
• InChI Key: UYMHDKPGFDYSRZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• AKOS040735183

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8201	82.01%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5736	57.36%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7131	71.31%
P-glycoprotein inhibitior	-	0.9102	91.02%
P-glycoprotein substrate	-	0.9014	90.14%
CYP3A4 substrate	-	0.5931	59.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.8080	80.80%
CYP2C9 inhibition	-	0.8514	85.14%
CYP2C19 inhibition	-	0.7275	72.75%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.7323	73.23%
CYP2C8 inhibition	-	0.9671	96.71%
CYP inhibitory promiscuity	-	0.8983	89.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8717	87.17%
Carcinogenicity (trinary)	Non-required	0.5758	57.58%
Eye corrosion	-	0.9365	93.65%
Eye irritation	+	0.8245	82.45%
Skin irritation	+	0.5134	51.34%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.5892	58.92%
Human Ether-a-go-go-Related Gene inhibition	-	0.4513	45.13%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7168	71.68%
skin sensitisation	+	0.6549	65.49%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6398	63.98%
Acute Oral Toxicity (c)	III	0.5475	54.75%
Estrogen receptor binding	-	0.8583	85.83%
Androgen receptor binding	-	0.6484	64.84%
Thyroid receptor binding	-	0.7099	70.99%
Glucocorticoid receptor binding	-	0.6962	69.62%
Aromatase binding	-	0.8203	82.03%
PPAR gamma	-	0.7742	77.42%
Honey bee toxicity	-	0.8513	85.13%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9842	98.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.02%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.71%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.43%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	83.34%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.28%	96.09%

Plants that contains it

• Daphne oleoides

Cross-Links

• PubChem: 15478917
• NPASS: NPC159864
• LOTUS: LTS0215071
• wikiData: Q105281656