[(1S,2S,3R,5R,6R,9R)-2,9,11,11-tetramethyl-3-tricyclo[4.3.2.01,5]undecanyl] acetate

Details

• Internal ID: d5cdbbde-3852-44a1-82e7-785912f6c460
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1S,2S,3R,5R,6R,9R)-2,9,11,11-tetramethyl-3-tricyclo[4.3.2.01,5]undecanyl] acetate
• InChI: InChI=1S/C17H28O2/c1-10-6-7-13-14-8-15(19-12(3)18)11(2)17(10,14)9-16(13,4)5/h10-11,13-15H,6-9H2,1-5H3/t10-,11-,13-,14-,15-,17-/m1/s1
• InChI Key: FZEDQUWDRAHGQW-DSEMAIENSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 2
• 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	+	0.9961	99.61%
Caco-2	+	0.7733	77.33%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6617	66.17%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8826	88.26%
P-glycoprotein inhibitior	-	0.7642	76.42%
P-glycoprotein substrate	-	0.8541	85.41%
CYP3A4 substrate	+	0.6422	64.22%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8437	84.37%
CYP3A4 inhibition	-	0.9239	92.39%
CYP2C9 inhibition	-	0.8753	87.53%
CYP2C19 inhibition	-	0.6769	67.69%
CYP2D6 inhibition	-	0.9611	96.11%
CYP1A2 inhibition	-	0.8559	85.59%
CYP2C8 inhibition	-	0.8847	88.47%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5879	58.79%
Eye corrosion	-	0.9308	93.08%
Eye irritation	-	0.8365	83.65%
Skin irritation	+	0.6750	67.50%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.6691	66.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.4622	46.22%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5772	57.72%
skin sensitisation	+	0.6798	67.98%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6212	62.12%
Acute Oral Toxicity (c)	III	0.6450	64.50%
Estrogen receptor binding	+	0.6964	69.64%
Androgen receptor binding	-	0.5403	54.03%
Thyroid receptor binding	+	0.6818	68.18%
Glucocorticoid receptor binding	+	0.5449	54.49%
Aromatase binding	-	0.5362	53.62%
PPAR gamma	+	0.5540	55.40%
Honey bee toxicity	-	0.7305	73.05%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.9781	97.81%

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	95.67%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.68%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.55%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.59%	91.19%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.49%	95.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.57%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.36%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.07%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.77%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.63%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163067517
• LOTUS: LTS0227326
• wikiData: Q105004877