[(1Z,3S,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethyl)undeca-1,5,9-trien-7-ynyl] acetate

Details

• Internal ID: a3771c5a-1761-4572-99db-68b715cfeb72
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1Z,3S,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethyl)undeca-1,5,9-trien-7-ynyl] acetate
• InChI: InChI=1S/C19H24O5/c1-14(2)7-6-8-15(3)9-10-19(24-17(5)22)18(11-12-20)13-23-16(4)21/h7,9,12-13,19H,10-11H2,1-5H3/b15-9+,18-13-/t19-/m0/s1
• InChI Key: BCMBHUXTOJVBDQ-UCHXLXQGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.5950	59.50%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7844	78.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8593	85.93%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6930	69.30%
P-glycoprotein inhibitior	-	0.4420	44.20%
P-glycoprotein substrate	-	0.7673	76.73%
CYP3A4 substrate	+	0.5469	54.69%
CYP2C9 substrate	-	0.6085	60.85%
CYP2D6 substrate	-	0.8678	86.78%
CYP3A4 inhibition	-	0.6424	64.24%
CYP2C9 inhibition	-	0.7358	73.58%
CYP2C19 inhibition	-	0.7400	74.00%
CYP2D6 inhibition	-	0.9305	93.05%
CYP1A2 inhibition	-	0.8745	87.45%
CYP2C8 inhibition	-	0.8216	82.16%
CYP inhibitory promiscuity	-	0.6482	64.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5877	58.77%
Carcinogenicity (trinary)	Non-required	0.6296	62.96%
Eye corrosion	-	0.5780	57.80%
Eye irritation	-	0.8932	89.32%
Skin irritation	-	0.5958	59.58%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8047	80.47%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5184	51.84%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6692	66.92%
Acute Oral Toxicity (c)	III	0.4939	49.39%
Estrogen receptor binding	+	0.6095	60.95%
Androgen receptor binding	-	0.6226	62.26%
Thyroid receptor binding	-	0.5530	55.30%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6439	64.39%
PPAR gamma	-	0.6546	65.46%
Honey bee toxicity	-	0.6866	68.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7755	77.55%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL3837	P07711	Cathepsin L	89.38%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.91%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.51%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.37%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.28%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.42%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11244464
• LOTUS: LTS0169569
• wikiData: Q104400107