Stigmolone

Details

• Internal ID: 09f495a8-bfcf-4265-835a-0ab08a4ac5c1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 8-hydroxy-2,5,8-trimethylnonan-4-one
• SMILES (Canonical): CC(C)CC(=O)C(C)CCC(C)(C)O
• SMILES (Isomeric): CC(C)CC(=O)C(C)CCC(C)(C)O
• InChI: InChI=1S/C12H24O2/c1-9(2)8-11(13)10(3)6-7-12(4,5)14/h9-10,14H,6-8H2,1-5H3
• InChI Key: YMTLJHRYMFKYSF-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• SCHEMBL16432800
• 8-hydroxy-2,5,8-trimethylnonan-4-one
• 8-Hydroxy-2,5,8-trimethyl-4-nonanone
• 2,5,8-trimethyl-8-hydroxy-nonan-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.7009	70.09%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7780	77.80%
OATP2B1 inhibitior	-	0.8463	84.63%
OATP1B1 inhibitior	+	0.9426	94.26%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9810	98.10%
P-glycoprotein inhibitior	-	0.9679	96.79%
P-glycoprotein substrate	-	0.8826	88.26%
CYP3A4 substrate	-	0.6362	63.62%
CYP2C9 substrate	-	0.8284	82.84%
CYP2D6 substrate	-	0.8004	80.04%
CYP3A4 inhibition	-	0.9408	94.08%
CYP2C9 inhibition	-	0.8611	86.11%
CYP2C19 inhibition	-	0.9240	92.40%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.5597	55.97%
CYP2C8 inhibition	-	0.9865	98.65%
CYP inhibitory promiscuity	-	0.9636	96.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.7427	74.27%
Eye corrosion	+	0.8479	84.79%
Eye irritation	+	0.9390	93.90%
Skin irritation	+	0.6796	67.96%
Skin corrosion	-	0.9076	90.76%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6384	63.84%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.9158	91.58%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6438	64.38%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5098	50.98%
Acute Oral Toxicity (c)	III	0.9166	91.66%
Estrogen receptor binding	-	0.7541	75.41%
Androgen receptor binding	-	0.7242	72.42%
Thyroid receptor binding	-	0.6671	66.71%
Glucocorticoid receptor binding	-	0.7726	77.26%
Aromatase binding	-	0.8749	87.49%
PPAR gamma	-	0.9310	93.10%
Honey bee toxicity	-	0.9338	93.38%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.6446	64.46%

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	94.15%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.01%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.82%	93.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.71%	90.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.34%	96.47%
CHEMBL236	P41143	Delta opioid receptor	82.30%	99.35%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	81.06%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11084860
• LOTUS: LTS0095980
• wikiData: Q105350725