Methyl aciphyllate

Details

• Internal ID: b1954690-cf8e-49c5-89fc-ebbb148334f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: methyl 2-(3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoate
• InChI: InChI=1S/C16H24O2/c1-10-5-7-13(12(3)16(17)18-4)9-15-11(2)6-8-14(10)15/h10,13-14H,3,5-9H2,1-2,4H3
• InChI Key: QOMUQZTZDWFQPT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• QOMUQZTZDWFQPT-UHFFFAOYSA-N
• Methyl 2-(3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl)acrylate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.9492	94.92%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.3615	36.15%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9117	91.17%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8049	80.49%
P-glycoprotein inhibitior	-	0.8222	82.22%
P-glycoprotein substrate	-	0.7979	79.79%
CYP3A4 substrate	+	0.5634	56.34%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8418	84.18%
CYP3A4 inhibition	-	0.9084	90.84%
CYP2C9 inhibition	-	0.7085	70.85%
CYP2C19 inhibition	-	0.6505	65.05%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	-	0.6053	60.53%
CYP2C8 inhibition	-	0.6683	66.83%
CYP inhibitory promiscuity	-	0.8850	88.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6201	62.01%
Eye corrosion	-	0.8622	86.22%
Eye irritation	+	0.6460	64.60%
Skin irritation	-	0.6206	62.06%
Skin corrosion	-	0.9874	98.74%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6500	65.00%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5836	58.36%
skin sensitisation	+	0.5134	51.34%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6266	62.66%
Acute Oral Toxicity (c)	III	0.7889	78.89%
Estrogen receptor binding	-	0.6010	60.10%
Androgen receptor binding	-	0.4846	48.46%
Thyroid receptor binding	-	0.6670	66.70%
Glucocorticoid receptor binding	+	0.5558	55.58%
Aromatase binding	-	0.5231	52.31%
PPAR gamma	-	0.5149	51.49%
Honey bee toxicity	-	0.8665	86.65%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	95.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.76%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.30%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.16%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.97%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.59%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.08%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.64%	99.23%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.55%	95.71%

Plants that contains it

• Dolomiaea souliei

Cross-Links

• PubChem: 565540
• NPASS: NPC261237