5-(2'-Oxoheneicosyl)Resorcinol

Details

• Internal ID: 33588585-a02a-4237-9556-bb7f6da51b27
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 1-(3,5-dihydroxyphenyl)henicosan-2-one
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3
• InChI Key: BENPXLIQKFYNHW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆O₃
• Molecular Weight: 418.70 g/mol
• Exact Mass: 418.34469533 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 10.30
• Atomic LogP (AlogP): 8.25
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 20

Synonyms

• 5-(2'-Oxoheneicosyl)Resorcinol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	-	0.6468	64.68%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7692	76.92%
OATP2B1 inhibitior	-	0.5720	57.20%
OATP1B1 inhibitior	+	0.8461	84.61%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4535	45.35%
P-glycoprotein inhibitior	-	0.5377	53.77%
P-glycoprotein substrate	-	0.8468	84.68%
CYP3A4 substrate	-	0.6247	62.47%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.6857	68.57%
CYP3A4 inhibition	+	0.8142	81.42%
CYP2C9 inhibition	-	0.5997	59.97%
CYP2C19 inhibition	+	0.5158	51.58%
CYP2D6 inhibition	-	0.7757	77.57%
CYP1A2 inhibition	+	0.6043	60.43%
CYP2C8 inhibition	+	0.4506	45.06%
CYP inhibitory promiscuity	-	0.5663	56.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8134	81.34%
Carcinogenicity (trinary)	Non-required	0.7092	70.92%
Eye corrosion	-	0.8827	88.27%
Eye irritation	+	0.7411	74.11%
Skin irritation	+	0.6428	64.28%
Skin corrosion	-	0.6173	61.73%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4631	46.31%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5683	56.83%
skin sensitisation	-	0.5332	53.32%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.5797	57.97%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5096	50.96%
Acute Oral Toxicity (c)	III	0.6938	69.38%
Estrogen receptor binding	+	0.6561	65.61%
Androgen receptor binding	-	0.6139	61.39%
Thyroid receptor binding	-	0.4934	49.34%
Glucocorticoid receptor binding	-	0.4636	46.36%
Aromatase binding	-	0.5169	51.69%
PPAR gamma	+	0.7094	70.94%
Honey bee toxicity	-	0.9924	99.24%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8168	81.68%
Fish aquatic toxicity	+	0.9734	97.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.14%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.65%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.61%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.21%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.04%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.69%	90.71%

Plants that contains it

• Baccharis macraei
• Baccharis santelicis
• Baccharis sarothroides
• Baccharis vaccinoides
• Dodonaea viscosa
• Triticum aestivum

Cross-Links

• PubChem: 56683379
• LOTUS: LTS0005913
• wikiData: Q105209032