Pestaloficiol R

Details

• Internal ID: 0f5be30c-e44c-4271-ac31-f23beb047a15
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 2-(6-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)acetic acid
• SMILES (Canonical): CC1(CC(=O)C2=CC(=CC(=C2O1)CC(=O)O)O)C
• SMILES (Isomeric): CC1(CC(=O)C2=CC(=CC(=C2O1)CC(=O)O)O)C
• InChI: InChI=1S/C13H14O5/c1-13(2)6-10(15)9-5-8(14)3-7(4-11(16)17)12(9)18-13/h3,5,14H,4,6H2,1-2H3,(H,16,17)
• InChI Key: PCVLATRMMDDOHS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9502	95.02%
Caco-2	+	0.6686	66.86%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7229	72.29%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8461	84.61%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9537	95.37%
P-glycoprotein inhibitior	-	0.9462	94.62%
P-glycoprotein substrate	-	0.9114	91.14%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5528	55.28%
CYP2D6 substrate	-	0.8226	82.26%
CYP3A4 inhibition	-	0.8369	83.69%
CYP2C9 inhibition	-	0.6133	61.33%
CYP2C19 inhibition	-	0.8880	88.80%
CYP2D6 inhibition	-	0.8492	84.92%
CYP1A2 inhibition	-	0.8444	84.44%
CYP2C8 inhibition	-	0.8028	80.28%
CYP inhibitory promiscuity	-	0.9078	90.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.6169	61.69%
Eye corrosion	-	0.9847	98.47%
Eye irritation	+	0.9244	92.44%
Skin irritation	-	0.7319	73.19%
Skin corrosion	-	0.8906	89.06%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6920	69.20%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	+	0.5918	59.18%
skin sensitisation	-	0.8073	80.73%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5853	58.53%
Acute Oral Toxicity (c)	III	0.4000	40.00%
Estrogen receptor binding	-	0.5989	59.89%
Androgen receptor binding	-	0.6061	60.61%
Thyroid receptor binding	-	0.7556	75.56%
Glucocorticoid receptor binding	-	0.5414	54.14%
Aromatase binding	-	0.5769	57.69%
PPAR gamma	+	0.6243	62.43%
Honey bee toxicity	-	0.9184	91.84%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9163	91.63%

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	98.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.49%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.22%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.83%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.66%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.60%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.44%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.21%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584270
• LOTUS: LTS0125946
• wikiData: Q77309928