1-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-4-methylpent-3-en-1-one

Details

• Internal ID: 5f23e10e-ad71-418f-bb8c-b472729e5b6f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids
• IUPAC Name: 1-(4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-4-methylpent-3-en-1-one
• InChI: InChI=1S/C20H30O2/c1-13(2)6-8-17(21)19(4)12-15-14(3)7-9-18-20(5,22-18)11-10-16(15)19/h6,15-16,18H,3,7-12H2,1-2,4-5H3
• InChI Key: XVPDOCBZABKZFW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.7727	77.27%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3471	34.71%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8885	88.85%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8146	81.46%
P-glycoprotein inhibitior	-	0.6328	63.28%
P-glycoprotein substrate	-	0.8362	83.62%
CYP3A4 substrate	+	0.6595	65.95%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.7912	79.12%
CYP3A4 inhibition	-	0.7470	74.70%
CYP2C9 inhibition	+	0.7391	73.91%
CYP2C19 inhibition	+	0.7841	78.41%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	+	0.8363	83.63%
CYP2C8 inhibition	-	0.6693	66.93%
CYP inhibitory promiscuity	-	0.8228	82.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5905	59.05%
Eye corrosion	-	0.9215	92.15%
Eye irritation	-	0.8254	82.54%
Skin irritation	+	0.5118	51.18%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4649	46.49%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5706	57.06%
skin sensitisation	+	0.7556	75.56%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7037	70.37%
Acute Oral Toxicity (c)	III	0.8083	80.83%
Estrogen receptor binding	+	0.6807	68.07%
Androgen receptor binding	+	0.6166	61.66%
Thyroid receptor binding	+	0.5658	56.58%
Glucocorticoid receptor binding	+	0.7183	71.83%
Aromatase binding	+	0.5723	57.23%
PPAR gamma	+	0.5835	58.35%
Honey bee toxicity	-	0.8153	81.53%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9566	95.66%

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	95.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.88%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.30%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.80%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.29%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.91%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	86.26%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	85.67%	90.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.51%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.52%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.86%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.42%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.88%	97.28%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.36%	89.05%

Plants that contains it

• Lunaria annua

Cross-Links

• PubChem: 73172727
• LOTUS: LTS0266182
• wikiData: Q105168313