Curvupallide C

Details

• Internal ID: b62330e2-89b9-49a3-9f2d-e85cfe038c4a
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: (2S,3R,4S)-3,4-dihydroxy-7-methylidene-2-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrano[2,3-c]pyrrol-5-one
• SMILES (Canonical): CC=CC=CC1C(C(C2=C(O1)C(=C)NC2=O)O)O
• SMILES (Isomeric): C/C=C/C=C/[C@H]1[C@@H]([C@H](C2=C(O1)C(=C)NC2=O)O)O
• InChI: InChI=1S/C13H15NO4/c1-3-4-5-6-8-10(15)11(16)9-12(18-8)7(2)14-13(9)17/h3-6,8,10-11,15-16H,2H2,1H3,(H,14,17)/b4-3+,6-5+/t8-,10-,11-/m0/s1
• InChI Key: YLNPAYTZVSONSH-XSPVFMAJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅NO₄
• Molecular Weight: 249.26 g/mol
• Exact Mass: 249.10010796 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9413	94.13%
Caco-2	-	0.5244	52.44%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.5664	56.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8801	88.01%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7779	77.79%
P-glycoprotein inhibitior	-	0.9008	90.08%
P-glycoprotein substrate	-	0.8509	85.09%
CYP3A4 substrate	+	0.5163	51.63%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.9343	93.43%
CYP2C9 inhibition	-	0.8138	81.38%
CYP2C19 inhibition	-	0.7887	78.87%
CYP2D6 inhibition	-	0.8944	89.44%
CYP1A2 inhibition	-	0.6852	68.52%
CYP2C8 inhibition	-	0.8900	89.00%
CYP inhibitory promiscuity	-	0.7856	78.56%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5725	57.25%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9478	94.78%
Skin irritation	-	0.7520	75.20%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7517	75.17%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8245	82.45%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6417	64.17%
Acute Oral Toxicity (c)	III	0.4639	46.39%
Estrogen receptor binding	-	0.6916	69.16%
Androgen receptor binding	-	0.6264	62.64%
Thyroid receptor binding	+	0.6049	60.49%
Glucocorticoid receptor binding	-	0.5171	51.71%
Aromatase binding	-	0.6517	65.17%
PPAR gamma	+	0.6195	61.95%
Honey bee toxicity	-	0.8780	87.80%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6234	62.34%
Fish aquatic toxicity	-	0.6875	68.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.68%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.20%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.83%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.35%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	85.35%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	84.42%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.17%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.30%	90.71%

Plants that contains it

• Sorbus pallescens

Cross-Links

• PubChem: 21729945
• LOTUS: LTS0214724
• wikiData: Q77374612