Pholidotol C

Details

• Internal ID: 19239db1-167a-4867-bfaf-28c6575335a3
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]benzene-1,2-diol
• SMILES (Canonical): COC1=CC(=CC(=C1)O)C=CC2=C(C(=CC=C2)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=CC=C2)O)O
• InChI: InChI=1S/C15H14O4/c1-19-13-8-10(7-12(16)9-13)5-6-11-3-2-4-14(17)15(11)18/h2-9,16-18H,1H3/b6-5+
• InChI Key: FLVGCCAMNYCNKH-AATRIKPKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• Phoyunbene F
• CHEMBL2012421
• AKOS040762878
• (e)-2',3,3'-trihydroxy-5-methoxystilbene
• 1013909-91-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	+	0.6887	68.87%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7165	71.65%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9898	98.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6794	67.94%
P-glycoprotein inhibitior	-	0.8911	89.11%
P-glycoprotein substrate	-	0.9386	93.86%
CYP3A4 substrate	-	0.5622	56.22%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.6932	69.32%
CYP3A4 inhibition	-	0.7698	76.98%
CYP2C9 inhibition	-	0.5545	55.45%
CYP2C19 inhibition	-	0.6133	61.33%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	+	0.9053	90.53%
CYP2C8 inhibition	+	0.5218	52.18%
CYP inhibitory promiscuity	+	0.7054	70.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7594	75.94%
Carcinogenicity (trinary)	Non-required	0.5081	50.81%
Eye corrosion	-	0.9648	96.48%
Eye irritation	+	0.9732	97.32%
Skin irritation	-	0.5869	58.69%
Skin corrosion	-	0.7634	76.34%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5326	53.26%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5200	52.00%
skin sensitisation	-	0.5350	53.50%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6653	66.53%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	+	0.9200	92.00%
Androgen receptor binding	+	0.8312	83.12%
Thyroid receptor binding	+	0.7942	79.42%
Glucocorticoid receptor binding	+	0.8126	81.26%
Aromatase binding	+	0.8749	87.49%
PPAR gamma	+	0.8867	88.67%
Honey bee toxicity	-	0.9168	91.68%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9779	97.79%

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	98.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.12%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.52%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.29%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.65%	98.95%
CHEMBL3194	P02766	Transthyretin	91.11%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	90.35%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.99%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.33%	96.12%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.44%	93.99%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	86.04%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.90%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.34%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.89%	92.68%
CHEMBL2535	P11166	Glucose transporter	81.76%	98.75%

Plants that contains it

• Pholidota chinensis

Cross-Links

• PubChem: 16735893
• LOTUS: LTS0254445
• wikiData: Q104997545