1-(3,5-Dihydroxyphenyl)henicos-3-en-2-one

Details

• Internal ID: 50ca1695-7c2d-47ea-a170-4f4efad2c369
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 1-(3,5-dihydroxyphenyl)henicos-3-en-2-one
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC=CC(=O)CC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC=CC(=O)CC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C27H44O3/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/h18-19,21-23,29-30H,2-17,20H2,1H3
• InChI Key: LDLJTNUMBIHJTA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₃
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.32904526 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 10.20
• Atomic LogP (AlogP): 8.03
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	-	0.6644	66.44%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6381	63.81%
OATP2B1 inhibitior	-	0.7130	71.30%
OATP1B1 inhibitior	+	0.7834	78.34%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8088	80.88%
BSEP inhibitior	+	0.6008	60.08%
P-glycoprotein inhibitior	-	0.4859	48.59%
P-glycoprotein substrate	-	0.8602	86.02%
CYP3A4 substrate	-	0.5596	55.96%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	+	0.8804	88.04%
CYP2C9 inhibition	-	0.6350	63.50%
CYP2C19 inhibition	+	0.5827	58.27%
CYP2D6 inhibition	-	0.7735	77.35%
CYP1A2 inhibition	+	0.6836	68.36%
CYP2C8 inhibition	+	0.4518	45.18%
CYP inhibitory promiscuity	+	0.6137	61.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8234	82.34%
Carcinogenicity (trinary)	Non-required	0.6949	69.49%
Eye corrosion	-	0.9180	91.80%
Eye irritation	+	0.6414	64.14%
Skin irritation	+	0.6390	63.90%
Skin corrosion	-	0.7749	77.49%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6728	67.28%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5214	52.14%
skin sensitisation	+	0.5907	59.07%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5411	54.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6790	67.90%
Acute Oral Toxicity (c)	III	0.6122	61.22%
Estrogen receptor binding	+	0.6821	68.21%
Androgen receptor binding	+	0.5788	57.88%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6170	61.70%
Aromatase binding	+	0.5315	53.15%
PPAR gamma	+	0.7272	72.72%
Honey bee toxicity	-	0.9847	98.47%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.8622	86.22%
Fish aquatic toxicity	+	0.9888	98.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.79%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.78%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.04%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.58%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.38%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.32%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.03%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.52%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	84.27%	97.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.70%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.05%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.15%	100.00%

Plants that contains it

• Triticum aestivum

Cross-Links

• PubChem: 85649933
• LOTUS: LTS0246867
• wikiData: Q105150271