Bisnorstriatol

Details

• Internal ID: 08bc1233-f88b-4fc2-ae61-5f5dcc338790
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[14-(3,5-dihydroxyphenyl)tetradecyl]benzene-1,3-diol
• SMILES (Canonical): C1=C(C=C(C=C1O)O)CCCCCCCCCCCCCCC2=CC(=CC(=C2)O)O
• SMILES (Isomeric): C1=C(C=C(C=C1O)O)CCCCCCCCCCCCCCC2=CC(=CC(=C2)O)O
• InChI: InChI=1S/C26H38O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h15-20,27-30H,1-14H2
• InChI Key: QUXULJDSRDXUCR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₄
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.27700969 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 6.98
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 15

Synonyms

• CHEMBL426392
• SCHEMBL9396838
• BDBM50203241
• 5,5'-(Tetradecane-1,14-diyl)diresorcinol
• 1, 3-dihydroxy-5-[14''-(3'' '',5'' ''-dihydroxyphenyl)tetradecenyl]benzene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8820	88.20%
Caco-2	-	0.7073	70.73%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8584	85.84%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5702	57.02%
P-glycoprotein inhibitior	+	0.6290	62.90%
P-glycoprotein substrate	-	0.9387	93.87%
CYP3A4 substrate	-	0.6779	67.79%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	+	0.4561	45.61%
CYP3A4 inhibition	+	0.8520	85.20%
CYP2C9 inhibition	+	0.7277	72.77%
CYP2C19 inhibition	+	0.7119	71.19%
CYP2D6 inhibition	-	0.8299	82.99%
CYP1A2 inhibition	+	0.6015	60.15%
CYP2C8 inhibition	-	0.7278	72.78%
CYP inhibitory promiscuity	+	0.7219	72.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7634	76.34%
Carcinogenicity (trinary)	Non-required	0.6722	67.22%
Eye corrosion	-	0.9660	96.60%
Eye irritation	+	0.5946	59.46%
Skin irritation	-	0.6038	60.38%
Skin corrosion	-	0.8422	84.22%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8378	83.78%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6176	61.76%
skin sensitisation	-	0.7457	74.57%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6608	66.08%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6136	61.36%
Acute Oral Toxicity (c)	III	0.8074	80.74%
Estrogen receptor binding	+	0.8456	84.56%
Androgen receptor binding	+	0.5298	52.98%
Thyroid receptor binding	+	0.6464	64.64%
Glucocorticoid receptor binding	-	0.4702	47.02%
Aromatase binding	+	0.6701	67.01%
PPAR gamma	+	0.8526	85.26%
Honey bee toxicity	-	0.9703	97.03%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6311	63.11%
Fish aquatic toxicity	+	0.9689	96.89%

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	94.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.04%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.19%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.75%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.83%	94.73%

Plants that contains it

• Grevillea robusta
• Hakea trifurcata
• Panopsis rubescens
• Panopsis rubescens

Cross-Links

• PubChem: 10431955
• NPASS: NPC246056
• ChEMBL: CHEMBL426392
• LOTUS: LTS0068141
• wikiData: Q105228482