Aloifol I

Details

• Internal ID: ec4490b6-2a14-40d1-bf2d-c564011afe12
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 4-[2-(3-hydroxyphenyl)ethyl]-2,6-dimethoxyphenol
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)CCC2=CC(=CC=C2)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)CCC2=CC(=CC=C2)O
• InChI: InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)7-6-11-4-3-5-13(17)8-11/h3-5,8-10,17-18H,6-7H2,1-2H3
• InChI Key: HJFGFCYQHBUEMB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• SCHEMBL18563067

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9259	92.59%
Caco-2	+	0.7995	79.95%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8947	89.47%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8719	87.19%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7634	76.34%
P-glycoprotein inhibitior	-	0.7520	75.20%
P-glycoprotein substrate	+	0.6019	60.19%
CYP3A4 substrate	+	0.5089	50.89%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	+	0.5079	50.79%
CYP3A4 inhibition	-	0.8000	80.00%
CYP2C9 inhibition	+	0.6668	66.68%
CYP2C19 inhibition	+	0.8853	88.53%
CYP2D6 inhibition	-	0.7093	70.93%
CYP1A2 inhibition	+	0.8596	85.96%
CYP2C8 inhibition	+	0.8782	87.82%
CYP inhibitory promiscuity	+	0.7639	76.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7143	71.43%
Carcinogenicity (trinary)	Non-required	0.6618	66.18%
Eye corrosion	-	0.9530	95.30%
Eye irritation	+	0.8717	87.17%
Skin irritation	-	0.7114	71.14%
Skin corrosion	-	0.8612	86.12%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4129	41.29%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	-	0.7425	74.25%
skin sensitisation	-	0.8111	81.11%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.8332	83.32%
Acute Oral Toxicity (c)	III	0.7144	71.44%
Estrogen receptor binding	+	0.7688	76.88%
Androgen receptor binding	+	0.6195	61.95%
Thyroid receptor binding	+	0.7387	73.87%
Glucocorticoid receptor binding	+	0.7052	70.52%
Aromatase binding	+	0.5530	55.30%
PPAR gamma	+	0.7027	70.27%
Honey bee toxicity	-	0.9340	93.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5751	57.51%
Fish aquatic toxicity	+	0.9146	91.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.66%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.35%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.20%	85.14%
CHEMBL2535	P11166	Glucose transporter	89.11%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.22%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.07%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	83.99%	90.20%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.46%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.86%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.21%	92.62%

Plants that contains it

• Bulbophyllum odoratissimum
• Bulbophyllum protractum
• Coronilla securidaca
• Cymbidium aloifolium
• Cyperus pilosus
• Dendrobium longicornu
• Lebeckia plukenetiana
• Physocarpus intermedius
• Saraca asoca

Cross-Links

• PubChem: 86150014
• NPASS: NPC109828
• LOTUS: LTS0093294
• wikiData: Q105029196