8-Hydroxy-5-[6-hydroxy-4-oxo-2-(2-phenylethyl)chromen-5-yl]-2-(2-phenylethyl)chromen-4-one

Details

• Internal ID: 1648f01e-9dd1-4d5c-a653-b86bf70249e4
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 8-hydroxy-5-[6-hydroxy-4-oxo-2-(2-phenylethyl)chromen-5-yl]-2-(2-phenylethyl)chromen-4-one
• SMILES (Canonical): C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3C4=C5C(=O)C=C(OC5=C(C=C4)O)CCC6=CC=CC=C6)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3C4=C5C(=O)C=C(OC5=C(C=C4)O)CCC6=CC=CC=C6)O
• InChI: InChI=1S/C34H26O6/c35-26-17-18-30-33(29(38)19-23(39-30)13-11-21-7-3-1-4-8-21)31(26)25-15-16-27(36)34-32(25)28(37)20-24(40-34)14-12-22-9-5-2-6-10-22/h1-10,15-20,35-36H,11-14H2
• InChI Key: SMOBXNQIPGOTNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₆
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.55
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8960	89.60%
Caco-2	-	0.9329	93.29%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8592	85.92%
OATP2B1 inhibitior	+	0.5670	56.70%
OATP1B1 inhibitior	+	0.8632	86.32%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7798	77.98%
P-glycoprotein inhibitior	+	0.7653	76.53%
P-glycoprotein substrate	-	0.7174	71.74%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.7933	79.33%
CYP3A4 inhibition	-	0.7815	78.15%
CYP2C9 inhibition	+	0.8843	88.43%
CYP2C19 inhibition	-	0.6622	66.22%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.5148	51.48%
CYP2C8 inhibition	+	0.6384	63.84%
CYP inhibitory promiscuity	-	0.6997	69.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6481	64.81%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.7780	77.80%
Skin irritation	-	0.6707	67.07%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	+	0.6836	68.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.6435	64.35%
Micronuclear	+	0.5918	59.18%
Hepatotoxicity	+	0.5181	51.81%
skin sensitisation	-	0.8427	84.27%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7242	72.42%
Acute Oral Toxicity (c)	III	0.4374	43.74%
Estrogen receptor binding	+	0.8903	89.03%
Androgen receptor binding	+	0.9173	91.73%
Thyroid receptor binding	+	0.5412	54.12%
Glucocorticoid receptor binding	+	0.7296	72.96%
Aromatase binding	+	0.5863	58.63%
PPAR gamma	+	0.8573	85.73%
Honey bee toxicity	-	0.8228	82.28%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7783	77.83%

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	99.18%	91.11%
CHEMBL240	Q12809	HERG	98.48%	89.76%
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.74%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.02%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.00%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.87%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.64%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.16%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.01%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.15%	95.50%
CHEMBL3194	P02766	Transthyretin	81.50%	90.71%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.00%	100.00%

Plants that contains it

• Angelica pubescens

Cross-Links

• PubChem: 5316930
• NPASS: NPC111175