[(1S,3R,4S,7S,11R)-8-(4-methylpentanoyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate

Details

• Internal ID: 8c2433ea-2177-433a-a1ab-0d3b8464ebba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,3R,4S,7S,11R)-8-(4-methylpentanoyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate
• InChI: InChI=1S/C17H24O5/c1-9(2)4-7-14(19)13-8-20-17-15-11(13)5-6-12(15)16(22-17)21-10(3)18/h8-9,11-12,15-17H,4-7H2,1-3H3/t11-,12+,15-,16+,17+/m1/s1
• InChI Key: FEQFUKIITPVEQW-XIVGLXKZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.5870	58.70%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7754	77.54%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8061	80.61%
OATP1B3 inhibitior	+	0.8308	83.08%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5362	53.62%
P-glycoprotein inhibitior	-	0.6493	64.93%
P-glycoprotein substrate	-	0.7951	79.51%
CYP3A4 substrate	+	0.6056	60.56%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	-	0.8800	88.00%
CYP3A4 inhibition	-	0.7130	71.30%
CYP2C9 inhibition	-	0.8142	81.42%
CYP2C19 inhibition	-	0.7984	79.84%
CYP2D6 inhibition	-	0.8369	83.69%
CYP1A2 inhibition	-	0.7126	71.26%
CYP2C8 inhibition	-	0.7911	79.11%
CYP inhibitory promiscuity	-	0.7930	79.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6441	64.41%
Eye corrosion	-	0.9465	94.65%
Eye irritation	-	0.8745	87.45%
Skin irritation	-	0.6706	67.06%
Skin corrosion	-	0.9090	90.90%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5364	53.64%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5431	54.31%
skin sensitisation	-	0.7239	72.39%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6157	61.57%
Acute Oral Toxicity (c)	III	0.5755	57.55%
Estrogen receptor binding	-	0.5216	52.16%
Androgen receptor binding	-	0.4891	48.91%
Thyroid receptor binding	+	0.5265	52.65%
Glucocorticoid receptor binding	-	0.6418	64.18%
Aromatase binding	-	0.7618	76.18%
PPAR gamma	-	0.6836	68.36%
Honey bee toxicity	-	0.8420	84.20%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7005	70.05%
Fish aquatic toxicity	+	0.9514	95.14%

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	98.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.16%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.49%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.29%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.29%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.38%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	84.10%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.98%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.27%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.13%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.48%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.75%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	80.56%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21773741
• LOTUS: LTS0255644
• wikiData: Q104994129