Phyllostictone A

Details

• Internal ID: 25eeafd7-36f8-4c81-9599-ec8dfbcd570b
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (5S,7R)-5-hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
• InChI: InChI=1S/C17H26O5/c1-10(2)6-5-7-17(3,20)14-8-11-15(19)12(18)9-13(21-4)16(11)22-14/h6,12-14,18,20H,5,7-9H2,1-4H3/t12-,13+,14?,17?/m0/s1
• InChI Key: XEVISNKWJBKSMZ-WIJYIZELSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.6200	62.00%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7689	76.89%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6564	65.64%
BSEP inhibitior	-	0.6335	63.35%
P-glycoprotein inhibitior	-	0.7876	78.76%
P-glycoprotein substrate	-	0.7628	76.28%
CYP3A4 substrate	+	0.5640	56.40%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8648	86.48%
CYP3A4 inhibition	-	0.5185	51.85%
CYP2C9 inhibition	-	0.5908	59.08%
CYP2C19 inhibition	-	0.6493	64.93%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.5707	57.07%
CYP2C8 inhibition	-	0.8397	83.97%
CYP inhibitory promiscuity	-	0.7728	77.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5679	56.79%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.7360	73.60%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7533	75.33%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8143	81.43%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6864	68.64%
Acute Oral Toxicity (c)	I	0.3311	33.11%
Estrogen receptor binding	+	0.5713	57.13%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.6009	60.09%
Aromatase binding	-	0.7119	71.19%
PPAR gamma	+	0.5756	57.56%
Honey bee toxicity	-	0.7436	74.36%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9544	95.44%

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	93.11%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.29%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.87%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.10%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.99%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.78%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.66%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	84.56%	97.05%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.29%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.94%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.96%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.26%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.23%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.46%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682234
• LOTUS: LTS0198475
• wikiData: Q105326693