Phomanone C

Details

• Internal ID: 9c7b5502-79af-45ba-a57c-690c8284462a
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: methyl 3-[(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]propanoate
• SMILES (Canonical): COC1=CC(=O)OC(C1)CCC(=O)OC
• SMILES (Isomeric): COC1=CC(=O)O[C@@H](C1)CCC(=O)OC
• InChI: InChI=1S/C10H14O5/c1-13-8-5-7(15-10(12)6-8)3-4-9(11)14-2/h6-7H,3-5H2,1-2H3/t7-/m1/s1
• InChI Key: DYHBTQZJZALBJG-SSDOTTSWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₅
• Molecular Weight: 214.21 g/mol
• Exact Mass: 214.08412354 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• RefChem:173288
• CHEBI:211778
• methyl 3-[(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]propanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9555	95.55%
Caco-2	+	0.8103	81.03%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8137	81.37%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8791	87.91%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8565	85.65%
P-glycoprotein inhibitior	-	0.9464	94.64%
P-glycoprotein substrate	-	0.8350	83.50%
CYP3A4 substrate	-	0.5676	56.76%
CYP2C9 substrate	-	0.6173	61.73%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	-	0.8242	82.42%
CYP2C9 inhibition	-	0.9367	93.67%
CYP2C19 inhibition	-	0.7591	75.91%
CYP2D6 inhibition	-	0.9002	90.02%
CYP1A2 inhibition	-	0.7983	79.83%
CYP2C8 inhibition	-	0.9259	92.59%
CYP inhibitory promiscuity	-	0.8028	80.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8553	85.53%
Carcinogenicity (trinary)	Non-required	0.7593	75.93%
Eye corrosion	-	0.8856	88.56%
Eye irritation	+	0.6569	65.69%
Skin irritation	-	0.6687	66.87%
Skin corrosion	-	0.9688	96.88%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4671	46.71%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6906	69.06%
skin sensitisation	-	0.8932	89.32%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6620	66.20%
Acute Oral Toxicity (c)	III	0.6617	66.17%
Estrogen receptor binding	-	0.7595	75.95%
Androgen receptor binding	-	0.6468	64.68%
Thyroid receptor binding	-	0.7074	70.74%
Glucocorticoid receptor binding	-	0.7093	70.93%
Aromatase binding	-	0.8291	82.91%
PPAR gamma	-	0.8227	82.27%
Honey bee toxicity	-	0.9419	94.19%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7608	76.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.32%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.67%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.81%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.77%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.19%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.90%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.88%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.46%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.21%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.89%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683520
• LOTUS: LTS0144217
• wikiData: Q104991369