[1-[2-[(2R)-but-3-en-2-yl]-3,4,6-trihydroxy-5-methylphenyl]-2-methylpropan-2-yl] acetate

Details

• Internal ID: 4b097b13-39f5-4070-a14d-75b7cf2b85de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [1-[2-[(2R)-but-3-en-2-yl]-3,4,6-trihydroxy-5-methylphenyl]-2-methylpropan-2-yl] acetate
• InChI: InChI=1S/C17H24O5/c1-7-9(2)13-12(8-17(5,6)22-11(4)18)14(19)10(3)15(20)16(13)21/h7,9,19-21H,1,8H2,2-6H3/t9-/m1/s1
• InChI Key: JZUWSHQOQZGYIT-SECBINFHSA-N
• Popularity: 1 reference 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): 87.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8934	89.34%
Caco-2	-	0.6066	60.66%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7756	77.56%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8167	81.67%
OATP1B3 inhibitior	+	0.9236	92.36%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6573	65.73%
P-glycoprotein inhibitior	-	0.8788	87.88%
P-glycoprotein substrate	-	0.8817	88.17%
CYP3A4 substrate	+	0.5106	51.06%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	+	0.5602	56.02%
CYP2C9 inhibition	-	0.6452	64.52%
CYP2C19 inhibition	-	0.7465	74.65%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	+	0.5253	52.53%
CYP2C8 inhibition	-	0.8673	86.73%
CYP inhibitory promiscuity	-	0.8389	83.89%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8466	84.66%
Carcinogenicity (trinary)	Non-required	0.6068	60.68%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.5675	56.75%
Skin irritation	-	0.7249	72.49%
Skin corrosion	-	0.8562	85.62%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3939	39.39%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5436	54.36%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6415	64.15%
Acute Oral Toxicity (c)	III	0.7352	73.52%
Estrogen receptor binding	-	0.4755	47.55%
Androgen receptor binding	-	0.6556	65.56%
Thyroid receptor binding	-	0.5322	53.22%
Glucocorticoid receptor binding	+	0.5781	57.81%
Aromatase binding	+	0.6196	61.96%
PPAR gamma	+	0.5704	57.04%
Honey bee toxicity	-	0.7730	77.30%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6751	67.51%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.26%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.98%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.64%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	89.13%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.39%	93.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.70%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.33%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.87%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.12%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.47%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.85%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.66%	95.56%

Plants that contains it

• Commiphora myrrha

Cross-Links

• PubChem: 162893979
• LOTUS: LTS0029654
• wikiData: Q105137609