Pandamarilactonine-H

Details

• Internal ID: 4eee5197-28f1-475c-bbae-4cdc89cec1d4
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: methyl 2-[(2S)-1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate
• SMILES (Canonical): CC1=CC(=CCCCN2CCCC2CC(=O)OC)OC1=O
• SMILES (Isomeric): CC1=C/C(=C\CCCN2CCC[C@H]2CC(=O)OC)/OC1=O
• InChI: InChI=1S/C16H23NO4/c1-12-10-14(21-16(12)19)7-3-4-8-17-9-5-6-13(17)11-15(18)20-2/h7,10,13H,3-6,8-9,11H2,1-2H3/b14-7+/t13-/m0/s1
• InChI Key: NJJCMBJNEBNBQQ-PZMUVPOTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₄
• Molecular Weight: 293.36 g/mol
• Exact Mass: 293.16270821 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• RefChem:169846
• methyl 2-((2S)-1-((4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl)pyrrolidin-2-yl)acetate
• CHEMBL1215879

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9280	92.80%
Caco-2	+	0.7968	79.68%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5934	59.34%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8131	81.31%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	+	0.5111	51.11%
CYP3A4 substrate	+	0.6234	62.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7944	79.44%
CYP3A4 inhibition	-	0.9699	96.99%
CYP2C9 inhibition	-	0.8917	89.17%
CYP2C19 inhibition	-	0.7511	75.11%
CYP2D6 inhibition	-	0.8962	89.62%
CYP1A2 inhibition	-	0.6397	63.97%
CYP2C8 inhibition	-	0.7721	77.21%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4802	48.02%
Eye corrosion	-	0.9729	97.29%
Eye irritation	-	0.9380	93.80%
Skin irritation	-	0.7677	76.77%
Skin corrosion	-	0.9064	90.64%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8521	85.21%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5232	52.32%
skin sensitisation	-	0.8636	86.36%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7803	78.03%
Acute Oral Toxicity (c)	III	0.5980	59.80%
Estrogen receptor binding	-	0.7094	70.94%
Androgen receptor binding	-	0.6533	65.33%
Thyroid receptor binding	-	0.5242	52.42%
Glucocorticoid receptor binding	-	0.6527	65.27%
Aromatase binding	-	0.5061	50.61%
PPAR gamma	-	0.7603	76.03%
Honey bee toxicity	-	0.9154	91.54%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.6781	67.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.91%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.54%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.85%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.38%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.02%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.75%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.15%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.79%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.76%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.75%	90.00%

Plants that contains it

• Pandanus amaryllifolius

Cross-Links

• PubChem: 46919588
• LOTUS: LTS0261165
• wikiData: Q105180160