(6R)-9-(furan-3-yl)-2,6-dimethylnonan-4-one

Details

• Internal ID: 3275e2ea-0204-494d-9445-81eb4158c8d6
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (6R)-9-(furan-3-yl)-2,6-dimethylnonan-4-one
• SMILES (Canonical): CC(C)CC(=O)CC(C)CCCC1=COC=C1
• SMILES (Isomeric): C[C@H](CCCC1=COC=C1)CC(=O)CC(C)C
• InChI: InChI=1S/C15H24O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h7-8,11-13H,4-6,9-10H2,1-3H3/t13-/m1/s1
• InChI Key: RWBSGDJWSYAYFG-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.24
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8980	89.80%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4771	47.71%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8025	80.25%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.8835	88.35%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6203	62.03%
P-glycoprotein inhibitior	-	0.9081	90.81%
P-glycoprotein substrate	-	0.7107	71.07%
CYP3A4 substrate	-	0.5132	51.32%
CYP2C9 substrate	+	0.5957	59.57%
CYP2D6 substrate	-	0.7333	73.33%
CYP3A4 inhibition	-	0.9176	91.76%
CYP2C9 inhibition	-	0.7518	75.18%
CYP2C19 inhibition	-	0.6124	61.24%
CYP2D6 inhibition	-	0.8967	89.67%
CYP1A2 inhibition	-	0.5451	54.51%
CYP2C8 inhibition	-	0.9112	91.12%
CYP inhibitory promiscuity	-	0.8227	82.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6128	61.28%
Eye corrosion	-	0.5628	56.28%
Eye irritation	-	0.6628	66.28%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4336	43.36%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5824	58.24%
skin sensitisation	+	0.6557	65.57%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5953	59.53%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8016	80.16%
Estrogen receptor binding	-	0.8502	85.02%
Androgen receptor binding	-	0.7031	70.31%
Thyroid receptor binding	-	0.6284	62.84%
Glucocorticoid receptor binding	-	0.6224	62.24%
Aromatase binding	-	0.7244	72.44%
PPAR gamma	-	0.6526	65.26%
Honey bee toxicity	-	0.9685	96.85%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8554	85.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.11%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.61%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.73%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.45%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.42%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	81.75%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.72%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.76%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	80.10%	93.31%

Plants that contains it

• Ursinia tenuifolia

Cross-Links

• PubChem: 162906228
• LOTUS: LTS0248891
• wikiData: Q105246434