Aethione

Details

• Internal ID: 122e5ce7-7f00-4a71-bab4-d2542af3e063
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (3R,5S,6R,8S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-one
• SMILES (Canonical): CC1CC(CC(=O)C12CCC(C2)C(=C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](CC(=O)[C@]12CC[C@H](C2)C(=C)C)O
• InChI: InChI=1S/C14H22O2/c1-9(2)11-4-5-14(8-11)10(3)6-12(15)7-13(14)16/h10-12,15H,1,4-8H2,2-3H3/t10-,11-,12+,14+/m1/s1
• InChI Key: QTEDQRZZLSNTKM-NMKXLXIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 349106-28-1
• Spiro(4.5)decan-6-one, 8-hydroxy-10-methyl-2-(1-methylethenyl)-, (2R,5S,8S,10R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7302	73.02%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4656	46.56%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9436	94.36%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8700	87.00%
P-glycoprotein inhibitior	-	0.9461	94.61%
P-glycoprotein substrate	-	0.7205	72.05%
CYP3A4 substrate	+	0.5314	53.14%
CYP2C9 substrate	-	0.8273	82.73%
CYP2D6 substrate	-	0.7872	78.72%
CYP3A4 inhibition	-	0.8436	84.36%
CYP2C9 inhibition	-	0.9312	93.12%
CYP2C19 inhibition	-	0.8700	87.00%
CYP2D6 inhibition	-	0.9560	95.60%
CYP1A2 inhibition	-	0.7948	79.48%
CYP2C8 inhibition	-	0.9380	93.80%
CYP inhibitory promiscuity	-	0.9720	97.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4841	48.41%
Eye corrosion	-	0.9569	95.69%
Eye irritation	+	0.5674	56.74%
Skin irritation	+	0.6766	67.66%
Skin corrosion	-	0.9669	96.69%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7598	75.98%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5330	53.30%
skin sensitisation	+	0.6614	66.14%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5533	55.33%
Acute Oral Toxicity (c)	III	0.6115	61.15%
Estrogen receptor binding	-	0.7114	71.14%
Androgen receptor binding	-	0.6522	65.22%
Thyroid receptor binding	-	0.6856	68.56%
Glucocorticoid receptor binding	+	0.5420	54.20%
Aromatase binding	-	0.5960	59.60%
PPAR gamma	-	0.8095	80.95%
Honey bee toxicity	-	0.8472	84.72%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9501	95.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.91%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.93%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.22%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.00%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.46%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.30%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.34%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.38%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.76%	96.61%
CHEMBL1902	P62942	FK506-binding protein 1A	83.26%	97.05%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.38%	96.95%

Plants that contains it

• Solanum aethiopicum

Cross-Links

• PubChem: 10036509
• LOTUS: LTS0141390
• wikiData: Q105227657