(5-Methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)methyl acetate

Details

• Internal ID: 0fe44f89-1d5c-4e32-9030-4c21f5750d54
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)methyl acetate
• SMILES (Canonical): CC1CCC(C2C1CCC(=C2)COC(=O)C)C(=C)C
• SMILES (Isomeric): CC1CCC(C2C1CCC(=C2)COC(=O)C)C(=C)C
• InChI: InChI=1S/C17H26O2/c1-11(2)15-7-5-12(3)16-8-6-14(9-17(15)16)10-19-13(4)18/h9,12,15-17H,1,5-8,10H2,2-4H3
• InChI Key: KIWUDGDGCUULFY-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: 4.40
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7879	78.79%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.3732	37.32%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.8529	85.29%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.4570	45.70%
P-glycoprotein inhibitior	-	0.7993	79.93%
P-glycoprotein substrate	-	0.7408	74.08%
CYP3A4 substrate	+	0.5643	56.43%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.7982	79.82%
CYP2C9 inhibition	-	0.6445	64.45%
CYP2C19 inhibition	+	0.5234	52.34%
CYP2D6 inhibition	-	0.8864	88.64%
CYP1A2 inhibition	-	0.5245	52.45%
CYP2C8 inhibition	-	0.6233	62.33%
CYP inhibitory promiscuity	+	0.5394	53.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5582	55.82%
Eye corrosion	-	0.8841	88.41%
Eye irritation	+	0.5610	56.10%
Skin irritation	-	0.6427	64.27%
Skin corrosion	-	0.9896	98.96%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6784	67.84%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5232	52.32%
skin sensitisation	-	0.5449	54.49%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6910	69.10%
Acute Oral Toxicity (c)	III	0.8393	83.93%
Estrogen receptor binding	-	0.7362	73.62%
Androgen receptor binding	-	0.5180	51.80%
Thyroid receptor binding	-	0.6808	68.08%
Glucocorticoid receptor binding	+	0.6024	60.24%
Aromatase binding	-	0.6711	67.11%
PPAR gamma	-	0.5720	57.20%
Honey bee toxicity	-	0.8515	85.15%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
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	98.77%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.10%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	94.01%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.83%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.36%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.39%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.11%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.10%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.66%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.52%	97.33%

Plants that contains it

• Reboulia hemisphaerica

Cross-Links

• PubChem: 163011272
• LOTUS: LTS0209367
• wikiData: Q105141707