Randaiol

Details

• Internal ID: a9625086-6749-405a-8fc4-ecb636f6956c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenols
• IUPAC Name: 2-(2-hydroxy-5-prop-2-enylphenyl)benzene-1,4-diol
• SMILES (Canonical): C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)O)O
• SMILES (Isomeric): C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)O)O
• InChI: InChI=1S/C15H14O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h2,4-9,16-18H,1,3H2
• InChI Key: KIQCVMGDSBIIGW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 87562-14-9
• 2-(2-hydroxy-5-prop-2-enylphenyl)benzene-1,4-diol
• 2-(5-allyl-2-hydroxy-phenyl)benzene-1,4-diol
• CHEMBL555924
• DTXSID701318736
• AKOS032948971

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.5610	56.10%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8513	85.13%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8564	85.64%
OATP1B3 inhibitior	+	0.8485	84.85%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7222	72.22%
P-glycoprotein inhibitior	-	0.9147	91.47%
P-glycoprotein substrate	-	0.9224	92.24%
CYP3A4 substrate	-	0.6518	65.18%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	+	0.4276	42.76%
CYP3A4 inhibition	-	0.5116	51.16%
CYP2C9 inhibition	+	0.8840	88.40%
CYP2C19 inhibition	+	0.9318	93.18%
CYP2D6 inhibition	-	0.8939	89.39%
CYP1A2 inhibition	+	0.7048	70.48%
CYP2C8 inhibition	+	0.6339	63.39%
CYP inhibitory promiscuity	+	0.9284	92.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6193	61.93%
Carcinogenicity (trinary)	Non-required	0.5879	58.79%
Eye corrosion	-	0.9603	96.03%
Eye irritation	+	0.9645	96.45%
Skin irritation	-	0.5406	54.06%
Skin corrosion	-	0.8567	85.67%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6977	69.77%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.8324	83.24%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.7125	71.25%
Acute Oral Toxicity (c)	III	0.7593	75.93%
Estrogen receptor binding	+	0.9318	93.18%
Androgen receptor binding	+	0.7348	73.48%
Thyroid receptor binding	+	0.6477	64.77%
Glucocorticoid receptor binding	+	0.8356	83.56%
Aromatase binding	+	0.9230	92.30%
PPAR gamma	+	0.8928	89.28%
Honey bee toxicity	-	0.8170	81.70%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.62%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.93%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	90.18%	98.35%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.02%	90.24%
CHEMBL3194	P02766	Transthyretin	86.82%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.51%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.29%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.84%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.38%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.36%	94.73%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.35%	94.01%

Plants that contains it

• Magnolia officinalis
• Sassafras randaiense
• Streblus asper

Cross-Links

• PubChem: 13337243
• NPASS: NPC95344
• ChEMBL: CHEMBL555924
• LOTUS: LTS0105722
• wikiData: Q104400306