9-Methyl-4-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one

Details

• Internal ID: 82b62137-4338-4c8b-9188-d0a852b98ed3
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 9-methyl-4-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
• SMILES (Canonical): CC12CC3C(CC1CC4C2C4)C(=C)C(=O)O3
• SMILES (Isomeric): CC12CC3C(CC1CC4C2C4)C(=C)C(=O)O3
• InChI: InChI=1S/C14H18O2/c1-7-10-5-9-3-8-4-11(8)14(9,2)6-12(10)16-13(7)15/h8-12H,1,3-6H2,2H3
• InChI Key: KSHYBRGJCONCFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.54
• 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	+	1.0000	100.00%
Caco-2	+	0.7934	79.34%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4236	42.36%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9091	90.91%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9606	96.06%
P-glycoprotein inhibitior	-	0.9140	91.40%
P-glycoprotein substrate	-	0.8748	87.48%
CYP3A4 substrate	+	0.5738	57.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8497	84.97%
CYP3A4 inhibition	-	0.6090	60.90%
CYP2C9 inhibition	-	0.9157	91.57%
CYP2C19 inhibition	+	0.7961	79.61%
CYP2D6 inhibition	-	0.9576	95.76%
CYP1A2 inhibition	+	0.7546	75.46%
CYP2C8 inhibition	-	0.8084	80.84%
CYP inhibitory promiscuity	-	0.7068	70.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4495	44.95%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.5235	52.35%
Skin irritation	-	0.5337	53.37%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5282	52.82%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.8086	80.86%
skin sensitisation	+	0.6041	60.41%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5593	55.93%
Acute Oral Toxicity (c)	III	0.6528	65.28%
Estrogen receptor binding	+	0.6711	67.11%
Androgen receptor binding	+	0.6057	60.57%
Thyroid receptor binding	-	0.7160	71.60%
Glucocorticoid receptor binding	+	0.7055	70.55%
Aromatase binding	-	0.5111	51.11%
PPAR gamma	-	0.6242	62.42%
Honey bee toxicity	-	0.6889	68.89%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	95.83%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.11%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.88%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.87%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	88.59%	97.79%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.20%	95.50%
CHEMBL3920	Q04759	Protein kinase C theta	81.20%	97.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.65%	85.14%

Plants that contains it

• Wunderlichia mirabilis

Cross-Links

• PubChem: 163076092
• LOTUS: LTS0267604
• wikiData: Q105145414