8-Methyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-en-3-one

Details

• Internal ID: c8de1e2a-741e-4084-be60-b91ea6241579
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 8-methyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-en-3-one
• SMILES (Canonical): CC1=CCC2(CC1)C(CC(=O)C2=C)C(C)C
• SMILES (Isomeric): CC1=CCC2(CC1)C(CC(=O)C2=C)C(C)C
• InChI: InChI=1S/C15H22O/c1-10(2)13-9-14(16)12(4)15(13)7-5-11(3)6-8-15/h5,10,13H,4,6-9H2,1-3H3
• InChI Key: XDBOEVDBTVZZRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 1
• 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	+	0.9950	99.50%
Caco-2	+	0.8847	88.47%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4589	45.89%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9436	94.36%
OATP1B3 inhibitior	-	0.3564	35.64%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7233	72.33%
P-glycoprotein inhibitior	-	0.9299	92.99%
P-glycoprotein substrate	-	0.8719	87.19%
CYP3A4 substrate	-	0.5124	51.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8377	83.77%
CYP3A4 inhibition	-	0.9175	91.75%
CYP2C9 inhibition	-	0.9093	90.93%
CYP2C19 inhibition	-	0.7866	78.66%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	-	0.8103	81.03%
CYP2C8 inhibition	-	0.9435	94.35%
CYP inhibitory promiscuity	-	0.9031	90.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5010	50.10%
Eye corrosion	-	0.9499	94.99%
Eye irritation	+	0.5836	58.36%
Skin irritation	+	0.7981	79.81%
Skin corrosion	-	0.9812	98.12%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3972	39.72%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	+	0.8839	88.39%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5609	56.09%
Acute Oral Toxicity (c)	III	0.6427	64.27%
Estrogen receptor binding	-	0.9604	96.04%
Androgen receptor binding	-	0.5702	57.02%
Thyroid receptor binding	-	0.6639	66.39%
Glucocorticoid receptor binding	-	0.7899	78.99%
Aromatase binding	-	0.8135	81.35%
PPAR gamma	-	0.5694	56.94%
Honey bee toxicity	-	0.6214	62.14%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9911	99.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.15%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.67%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.97%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.77%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.00%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.86%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.21%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.70%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.56%	95.89%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 101418824
• LOTUS: LTS0153841
• wikiData: Q105325597