2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 720bc8ae-47bc-4de1-835a-e05099df1f5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C
• SMILES (Isomeric): CC1=CC(=O)C(=CC1=O)[C@@H](C)CCC=C(C)C
• InChI: InChI=1S/C15H20O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8-9,11H,5,7H2,1-4H3/t11-/m0/s1
• InChI Key: PLQATQBVXDUDIC-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8314	83.14%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6247	62.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9057	90.57%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6221	62.21%
P-glycoprotein inhibitior	-	0.9407	94.07%
P-glycoprotein substrate	-	0.9361	93.61%
CYP3A4 substrate	-	0.5916	59.16%
CYP2C9 substrate	-	0.7627	76.27%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.9344	93.44%
CYP2C9 inhibition	-	0.7434	74.34%
CYP2C19 inhibition	-	0.7518	75.18%
CYP2D6 inhibition	-	0.8482	84.82%
CYP1A2 inhibition	-	0.5407	54.07%
CYP2C8 inhibition	-	0.9907	99.07%
CYP inhibitory promiscuity	-	0.6807	68.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7110	71.10%
Carcinogenicity (trinary)	Non-required	0.5823	58.23%
Eye corrosion	-	0.8917	89.17%
Eye irritation	-	0.5968	59.68%
Skin irritation	+	0.7128	71.28%
Skin corrosion	-	0.8912	89.12%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6486	64.86%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.9170	91.70%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6191	61.91%
Acute Oral Toxicity (c)	III	0.7738	77.38%
Estrogen receptor binding	-	0.7923	79.23%
Androgen receptor binding	-	0.7692	76.92%
Thyroid receptor binding	-	0.5838	58.38%
Glucocorticoid receptor binding	-	0.6876	68.76%
Aromatase binding	-	0.8276	82.76%
PPAR gamma	-	0.7185	71.85%
Honey bee toxicity	-	0.9477	94.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9603	96.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.59%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	91.56%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	90.00%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.70%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.50%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.56%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.45%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.81%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.39%	97.21%

Plants that contains it

• Bidens andicola
• Wyethia helenioides

Cross-Links

• PubChem: 10752054
• LOTUS: LTS0237003
• wikiData: Q105211128