[1-(2-But-3-en-2-yl-3,6-dihydroxy-5-methylphenyl)-2-methylpropan-2-yl] acetate

Details

• Internal ID: 70b887d5-42f4-4a78-a113-8e9b65fb0b29
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [1-(2-but-3-en-2-yl-3,6-dihydroxy-5-methylphenyl)-2-methylpropan-2-yl] acetate
• SMILES (Canonical): CC1=CC(=C(C(=C1O)CC(C)(C)OC(=O)C)C(C)C=C)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1O)CC(C)(C)OC(=O)C)C(C)C=C)O
• InChI: InChI=1S/C17H24O4/c1-7-10(2)15-13(9-17(5,6)21-12(4)18)16(20)11(3)8-14(15)19/h7-8,10,19-20H,1,9H2,2-6H3
• InChI Key: FTYKOXXPLGRWCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	+	0.5144	51.44%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8871	88.71%
OATP2B1 inhibitior	-	0.7139	71.39%
OATP1B1 inhibitior	+	0.8634	86.34%
OATP1B3 inhibitior	+	0.9272	92.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4718	47.18%
P-glycoprotein inhibitior	-	0.8782	87.82%
P-glycoprotein substrate	-	0.8696	86.96%
CYP3A4 substrate	+	0.5113	51.13%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	+	0.5574	55.74%
CYP2C9 inhibition	+	0.5139	51.39%
CYP2C19 inhibition	-	0.6568	65.68%
CYP2D6 inhibition	-	0.8976	89.76%
CYP1A2 inhibition	-	0.5291	52.91%
CYP2C8 inhibition	-	0.8086	80.86%
CYP inhibitory promiscuity	-	0.6864	68.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7560	75.60%
Carcinogenicity (trinary)	Non-required	0.5915	59.15%
Eye corrosion	-	0.9727	97.27%
Eye irritation	-	0.6284	62.84%
Skin irritation	-	0.7376	73.76%
Skin corrosion	-	0.8684	86.84%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5989	59.89%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5887	58.87%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8149	81.49%
Acute Oral Toxicity (c)	III	0.7659	76.59%
Estrogen receptor binding	-	0.5590	55.90%
Androgen receptor binding	-	0.5072	50.72%
Thyroid receptor binding	+	0.5414	54.14%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5549	55.49%
Honey bee toxicity	-	0.7767	77.67%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.39%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.27%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.26%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.75%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.68%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.15%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.85%	93.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.61%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.30%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.73%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.65%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.39%	89.34%

Plants that contains it

• Commiphora myrrha

Cross-Links

• PubChem: 11843774
• LOTUS: LTS0252894
• wikiData: Q105001465