Eleganolone Acetate

Details

• Internal ID: 47fa67c7-69b6-4174-80b8-aa617818f630
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate
• InChI: InChI=1S/C22H34O3/c1-17(2)15-22(24)16-20(5)12-8-10-18(3)9-7-11-19(4)13-14-25-21(6)23/h9,12-13,15H,7-8,10-11,14,16H2,1-6H3/b18-9+,19-13+,20-12+
• InChI Key: XLRINIVOESDDOA-QGBQGRNXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₃
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.25079494 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.87
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• CHEMBL478384

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.7061	70.61%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8492	84.92%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9300	93.00%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8761	87.61%
P-glycoprotein inhibitior	+	0.5803	58.03%
P-glycoprotein substrate	-	0.8877	88.77%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.9001	90.01%
CYP3A4 inhibition	-	0.8709	87.09%
CYP2C9 inhibition	-	0.8199	81.99%
CYP2C19 inhibition	-	0.8431	84.31%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	-	0.7389	73.89%
CYP2C8 inhibition	-	0.9161	91.61%
CYP inhibitory promiscuity	-	0.7465	74.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6323	63.23%
Carcinogenicity (trinary)	Non-required	0.5520	55.20%
Eye corrosion	-	0.6069	60.69%
Eye irritation	-	0.6921	69.21%
Skin irritation	+	0.5279	52.79%
Skin corrosion	-	0.9917	99.17%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7155	71.55%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.5386	53.86%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.7261	72.61%
Acute Oral Toxicity (c)	IV	0.5777	57.77%
Estrogen receptor binding	-	0.7020	70.20%
Androgen receptor binding	-	0.6455	64.55%
Thyroid receptor binding	+	0.5913	59.13%
Glucocorticoid receptor binding	-	0.6058	60.58%
Aromatase binding	+	0.6348	63.48%
PPAR gamma	+	0.6363	63.63%
Honey bee toxicity	-	0.8571	85.71%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9843	98.43%

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	94.15%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.12%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.07%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.92%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.95%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.47%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.40%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.06%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23242742
• LOTUS: LTS0276095
• wikiData: Q104397521