3'-Hydroxypsilotin

Details

• Internal ID: 5885a38e-39fd-4c91-8e33-4963f61c303a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydropyran-6-one
• InChI: InChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-5-4-8(6-9(11)19)10-2-1-3-13(20)24-10/h1,3-6,10,12,14-19,21-23H,2,7H2
• InChI Key: ANUPXNGYFANTHY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₉
• Molecular Weight: 368.30 g/mol
• Exact Mass: 368.11073221 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.88
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6060	60.60%
Caco-2	-	0.9243	92.43%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6438	64.38%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8865	88.65%
P-glycoprotein inhibitior	-	0.8892	88.92%
P-glycoprotein substrate	-	0.8919	89.19%
CYP3A4 substrate	+	0.5501	55.01%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.9001	90.01%
CYP2C9 inhibition	-	0.8967	89.67%
CYP2C19 inhibition	-	0.9235	92.35%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.9385	93.85%
CYP2C8 inhibition	-	0.7166	71.66%
CYP inhibitory promiscuity	-	0.6011	60.11%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7302	73.02%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9110	91.10%
Skin irritation	-	0.8102	81.02%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6590	65.90%
Micronuclear	+	0.5233	52.33%
Hepatotoxicity	-	0.8019	80.19%
skin sensitisation	-	0.8040	80.40%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4534	45.34%
Acute Oral Toxicity (c)	III	0.6144	61.44%
Estrogen receptor binding	+	0.5585	55.85%
Androgen receptor binding	-	0.6532	65.32%
Thyroid receptor binding	+	0.5652	56.52%
Glucocorticoid receptor binding	-	0.5803	58.03%
Aromatase binding	+	0.5407	54.07%
PPAR gamma	+	0.7454	74.54%
Honey bee toxicity	-	0.8523	85.23%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6999	69.99%
Fish aquatic toxicity	+	0.8208	82.08%

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	97.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.98%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.36%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.59%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.04%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.31%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.92%	96.21%
CHEMBL4208	P20618	Proteasome component C5	87.80%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.68%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.26%	95.89%
CHEMBL3194	P02766	Transthyretin	84.94%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.42%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.01%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.54%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.12%	95.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14539908
• LOTUS: LTS0103767
• wikiData: Q104915426