6-Methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one

Details

• Internal ID: 360edc28-de67-4006-955e-886ba3c8d92e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one
• SMILES (Canonical): CC1CC2C3C1CC(CCC3C(=O)O2)C(=C)C
• SMILES (Isomeric): CC1CC2C3C1CC(CCC3C(=O)O2)C(=C)C
• InChI: InChI=1S/C15H22O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-14H,1,4-7H2,2-3H3
• InChI Key: RDYUBCVSUYWYDA-UHFFFAOYSA-N
• Popularity: 0 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: 4.10
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8793	87.93%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.3425	34.25%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9238	92.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9071	90.71%
P-glycoprotein inhibitior	-	0.9406	94.06%
P-glycoprotein substrate	-	0.8038	80.38%
CYP3A4 substrate	+	0.5370	53.70%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8426	84.26%
CYP3A4 inhibition	-	0.7998	79.98%
CYP2C9 inhibition	-	0.9157	91.57%
CYP2C19 inhibition	-	0.5904	59.04%
CYP2D6 inhibition	-	0.9321	93.21%
CYP1A2 inhibition	+	0.7567	75.67%
CYP2C8 inhibition	-	0.8676	86.76%
CYP inhibitory promiscuity	-	0.9104	91.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6082	60.82%
Eye corrosion	-	0.8645	86.45%
Eye irritation	+	0.7921	79.21%
Skin irritation	-	0.5683	56.83%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5399	53.99%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.5763	57.63%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6045	60.45%
Acute Oral Toxicity (c)	III	0.6955	69.55%
Estrogen receptor binding	-	0.6286	62.86%
Androgen receptor binding	-	0.5524	55.24%
Thyroid receptor binding	-	0.5653	56.53%
Glucocorticoid receptor binding	-	0.5416	54.16%
Aromatase binding	-	0.8031	80.31%
PPAR gamma	-	0.7198	71.98%
Honey bee toxicity	-	0.8618	86.18%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9766	97.66%

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	94.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.77%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.62%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.13%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.96%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.35%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.88%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.94%	86.00%

Plants that contains it

• Aquilaria malaccensis

Cross-Links

• PubChem: 5317842
• NPASS: NPC42724