Demethylbatatasin IV

Details

• Internal ID: 67ea3ccd-5c17-407b-a156-915c8263576b
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol
• SMILES (Canonical): C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O
• InChI: InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2
• InChI Key: QNLYZTMYRVYPMN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 2',3,5-trihydroxybibenzyl
• 113276-63-4
• CHEBI:4395
• 5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol
• CHEMBL474628
• SCHEMBL4740188
• BDBM64584
• DTXSID70331914
• 2'',3,5-Trihydroxybibenzyl (2)
• LMPK13090033
• 5-[2-(2-Hydroxyphenyl)ethyl]-1,3-benzenediol
• Q27106370

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9521	95.21%
Caco-2	+	0.7111	71.11%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8756	87.56%
OATP2B1 inhibitior	-	0.7072	70.72%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9196	91.96%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7301	73.01%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.9067	90.67%
CYP3A4 substrate	-	0.6575	65.75%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	+	0.4561	45.61%
CYP3A4 inhibition	-	0.6200	62.00%
CYP2C9 inhibition	+	0.8732	87.32%
CYP2C19 inhibition	+	0.8945	89.45%
CYP2D6 inhibition	-	0.8175	81.75%
CYP1A2 inhibition	+	0.7536	75.36%
CYP2C8 inhibition	+	0.5526	55.26%
CYP inhibitory promiscuity	+	0.7841	78.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7734	77.34%
Carcinogenicity (trinary)	Non-required	0.6528	65.28%
Eye corrosion	-	0.9429	94.29%
Eye irritation	+	0.9830	98.30%
Skin irritation	+	0.5983	59.83%
Skin corrosion	-	0.6659	66.59%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5118	51.18%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5346	53.46%
skin sensitisation	+	0.6773	67.73%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6373	63.73%
Acute Oral Toxicity (c)	III	0.6119	61.19%
Estrogen receptor binding	+	0.8563	85.63%
Androgen receptor binding	+	0.7513	75.13%
Thyroid receptor binding	+	0.6467	64.67%
Glucocorticoid receptor binding	+	0.5437	54.37%
Aromatase binding	+	0.6340	63.40%
PPAR gamma	+	0.8668	86.68%
Honey bee toxicity	-	0.9064	90.64%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9346	93.46%

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	98.02%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.79%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.38%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	84.82%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.81%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.51%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.82%	99.15%
CHEMBL2535	P11166	Glucose transporter	81.24%	98.75%
CHEMBL4208	P20618	Proteasome component C5	80.45%	90.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.44%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.03%	99.17%

Plants that contains it

• Dioscorea alata
• Dioscorea bulbifera
• Dioscorea oppositifolia

Cross-Links

• PubChem: 442699
• NPASS: NPC102216
• LOTUS: LTS0195061
• wikiData: Q27106370