Huaspenone C

Details

• Internal ID: e163d2c3-161e-4b6a-9499-0d8bfc8e7709
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: methyl (5S)-2-amino-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxofuran-3-carboxylate
• InChI: InChI=1S/C13H17NO4/c1-4-5-6-7-8-13(2)10(15)9(11(14)18-13)12(16)17-3/h5-8H,4,14H2,1-3H3/b6-5+,8-7+/t13-/m0/s1
• InChI Key: JLEHXZOLGYXLOH-IYKPNBQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₄
• Molecular Weight: 251.28 g/mol
• Exact Mass: 251.11575802 g/mol
• Topological Polar Surface Area (TPSA): 78.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9371	93.71%
Caco-2	+	0.6465	64.65%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4804	48.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8557	85.57%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5623	56.23%
P-glycoprotein inhibitior	-	0.8793	87.93%
P-glycoprotein substrate	-	0.8184	81.84%
CYP3A4 substrate	+	0.5348	53.48%
CYP2C9 substrate	-	0.6083	60.83%
CYP2D6 substrate	-	0.8937	89.37%
CYP3A4 inhibition	-	0.7966	79.66%
CYP2C9 inhibition	-	0.7779	77.79%
CYP2C19 inhibition	-	0.7625	76.25%
CYP2D6 inhibition	-	0.9028	90.28%
CYP1A2 inhibition	-	0.7025	70.25%
CYP2C8 inhibition	-	0.7044	70.44%
CYP inhibitory promiscuity	-	0.6795	67.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.4238	42.38%
Eye corrosion	-	0.9733	97.33%
Eye irritation	-	0.8562	85.62%
Skin irritation	-	0.7834	78.34%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4487	44.87%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.8175	81.75%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6208	62.08%
Acute Oral Toxicity (c)	III	0.5939	59.39%
Estrogen receptor binding	-	0.5558	55.58%
Androgen receptor binding	-	0.6813	68.13%
Thyroid receptor binding	-	0.5828	58.28%
Glucocorticoid receptor binding	-	0.5725	57.25%
Aromatase binding	-	0.4833	48.33%
PPAR gamma	-	0.5387	53.87%
Honey bee toxicity	-	0.9124	91.24%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.6643	66.43%

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	96.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.33%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.14%	85.30%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.81%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.18%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.86%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.29%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.52%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.09%	91.07%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.12%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585665
• LOTUS: LTS0154643
• wikiData: Q77484833