1,6,10-Trimethyl-4-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one

Details

• Internal ID: c868266a-b6b5-4836-9f7a-b89f908c0b86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: 1,6,10-trimethyl-4-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
• SMILES (Canonical): CC1C2CC3C(CC4C3(C4)C)(CC2OC1=O)C
• SMILES (Isomeric): CC1C2CC3C(CC4C3(C4)C)(CC2OC1=O)C
• InChI: InChI=1S/C15H22O2/c1-8-10-4-12-14(2,5-9-6-15(9,12)3)7-11(10)17-13(8)16/h8-12H,4-7H2,1-3H3
• InChI Key: SBAMSVPJQFNYQW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7411	74.11%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4907	49.07%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9338	93.38%
OATP1B3 inhibitior	+	0.9672	96.72%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8744	87.44%
P-glycoprotein inhibitior	-	0.8881	88.81%
P-glycoprotein substrate	-	0.8361	83.61%
CYP3A4 substrate	+	0.5669	56.69%
CYP2C9 substrate	-	0.5878	58.78%
CYP2D6 substrate	-	0.8387	83.87%
CYP3A4 inhibition	-	0.7408	74.08%
CYP2C9 inhibition	-	0.8451	84.51%
CYP2C19 inhibition	+	0.5959	59.59%
CYP2D6 inhibition	-	0.9656	96.56%
CYP1A2 inhibition	-	0.6716	67.16%
CYP2C8 inhibition	-	0.9553	95.53%
CYP inhibitory promiscuity	-	0.9049	90.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5405	54.05%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.8722	87.22%
Skin irritation	-	0.5162	51.62%
Skin corrosion	-	0.9124	91.24%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7594	75.94%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.6645	66.45%
skin sensitisation	-	0.5339	53.39%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6912	69.12%
Acute Oral Toxicity (c)	III	0.6244	62.44%
Estrogen receptor binding	+	0.7586	75.86%
Androgen receptor binding	-	0.5610	56.10%
Thyroid receptor binding	+	0.5742	57.42%
Glucocorticoid receptor binding	+	0.6217	62.17%
Aromatase binding	+	0.5668	56.68%
PPAR gamma	-	0.5462	54.62%
Honey bee toxicity	-	0.7405	74.05%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9768	97.68%

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	88.77%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.69%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.89%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.31%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.05%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.91%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.71%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.32%	96.09%

Plants that contains it

• Antiphiona fragrans
• Geigeria burkei
• Geigeria rigida

Cross-Links

• PubChem: 14287136
• LOTUS: LTS0203616
• wikiData: Q105249284