Ylangenyl acetate

Details

• Internal ID: 439ee0b7-1a9a-4525-b0f7-a7c75cb44219
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1-methyl-8-propan-2-yl-3-tricyclo[4.4.0.02,7]dec-3-enyl)methyl acetate
• InChI: InChI=1S/C17H26O2/c1-10(2)13-7-8-17(4)14-6-5-12(9-19-11(3)18)16(17)15(13)14/h5,10,13-16H,6-9H2,1-4H3
• InChI Key: OBDVJFXOTPVHBB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 90039-63-7
• (1-Methyl-8-propan-2-yl-3-tricyclo[4.4.0.02,7]dec-3-enyl)methyl acetate
• AKOS040762591

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.7696	76.96%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5443	54.43%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9372	93.72%
OATP1B3 inhibitior	-	0.2700	27.00%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6030	60.30%
P-glycoprotein inhibitior	-	0.8405	84.05%
P-glycoprotein substrate	-	0.8306	83.06%
CYP3A4 substrate	+	0.6454	64.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.9043	90.43%
CYP2C9 inhibition	-	0.5671	56.71%
CYP2C19 inhibition	+	0.6564	65.64%
CYP2D6 inhibition	-	0.8672	86.72%
CYP1A2 inhibition	-	0.7777	77.77%
CYP2C8 inhibition	-	0.7039	70.39%
CYP inhibitory promiscuity	-	0.5197	51.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4721	47.21%
Eye corrosion	-	0.9519	95.19%
Eye irritation	-	0.8060	80.60%
Skin irritation	-	0.7006	70.06%
Skin corrosion	-	0.9861	98.61%
Ames mutagenesis	-	0.7714	77.14%
Human Ether-a-go-go-Related Gene inhibition	-	0.4639	46.39%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5036	50.36%
skin sensitisation	+	0.5652	56.52%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5668	56.68%
Acute Oral Toxicity (c)	III	0.7616	76.16%
Estrogen receptor binding	-	0.6122	61.22%
Androgen receptor binding	+	0.7248	72.48%
Thyroid receptor binding	-	0.5088	50.88%
Glucocorticoid receptor binding	+	0.6139	61.39%
Aromatase binding	-	0.7893	78.93%
PPAR gamma	-	0.4934	49.34%
Honey bee toxicity	-	0.8856	88.56%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5288	52.88%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.28%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.90%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	93.90%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.21%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.63%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.15%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.67%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.27%	95.89%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.21%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	83.20%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.38%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.10%	99.17%

Plants that contains it

• Wunderlichia mirabilis

Cross-Links

• PubChem: 14021304
• LOTUS: LTS0130927
• wikiData: Q105188967