Nemanifuranone B

Details

• Internal ID: 090a869a-2415-492e-ba57-4d1e61b6ab0c
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 2-hydroxy-4-methyl-5-propylfuran-3-one
• SMILES (Canonical): CCCC1=C(C(=O)C(O1)O)C
• SMILES (Isomeric): CCCC1=C(C(=O)C(O1)O)C
• InChI: InChI=1S/C8H12O3/c1-3-4-6-5(2)7(9)8(10)11-6/h8,10H,3-4H2,1-2H3
• InChI Key: AJSISDPAZJSHTD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₃
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9809	98.09%
Caco-2	+	0.6863	68.63%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6186	61.86%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9408	94.08%
P-glycoprotein inhibitior	-	0.9675	96.75%
P-glycoprotein substrate	-	0.9396	93.96%
CYP3A4 substrate	-	0.6390	63.90%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8693	86.93%
CYP3A4 inhibition	-	0.7966	79.66%
CYP2C9 inhibition	-	0.8513	85.13%
CYP2C19 inhibition	-	0.6366	63.66%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	-	0.5800	58.00%
CYP2C8 inhibition	-	0.9781	97.81%
CYP inhibitory promiscuity	-	0.7048	70.48%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5505	55.05%
Eye corrosion	-	0.9414	94.14%
Eye irritation	+	0.6924	69.24%
Skin irritation	+	0.6645	66.45%
Skin corrosion	-	0.7619	76.19%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5791	57.91%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.6458	64.58%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5641	56.41%
Acute Oral Toxicity (c)	III	0.5395	53.95%
Estrogen receptor binding	-	0.9226	92.26%
Androgen receptor binding	-	0.7636	76.36%
Thyroid receptor binding	-	0.8306	83.06%
Glucocorticoid receptor binding	-	0.9378	93.78%
Aromatase binding	-	0.9194	91.94%
PPAR gamma	-	0.8665	86.65%
Honey bee toxicity	-	0.9761	97.61%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6132	61.32%
Fish aquatic toxicity	+	0.8548	85.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.54%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.72%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.60%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.62%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.90%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.09%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590822
• LOTUS: LTS0024788
• wikiData: Q103816183