(6R,7R)-5,6,7-trihydroxy-8-methoxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one

Details

• Internal ID: d09d05fb-f970-4bb3-8fad-e15f341329a7
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (6R,7R)-5,6,7-trihydroxy-8-methoxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
• InChI: InChI=1S/C18H20O6/c1-23-18-16(22)15(21)14(20)13-12(19)9-11(24-17(13)18)8-7-10-5-3-2-4-6-10/h2-6,9,14-16,18,20-22H,7-8H2,1H3/t14?,15-,16-,18?/m1/s1
• InChI Key: SJVLITUOIFWQGB-GARNVTTQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7891	78.91%
Caco-2	-	0.6225	62.25%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6731	67.31%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.9750	97.50%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6250	62.50%
P-glycoprotein inhibitior	-	0.6129	61.29%
P-glycoprotein substrate	-	0.7145	71.45%
CYP3A4 substrate	+	0.5614	56.14%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	-	0.7873	78.73%
CYP3A4 inhibition	-	0.5595	55.95%
CYP2C9 inhibition	-	0.8370	83.70%
CYP2C19 inhibition	-	0.6581	65.81%
CYP2D6 inhibition	-	0.8104	81.04%
CYP1A2 inhibition	+	0.8407	84.07%
CYP2C8 inhibition	-	0.5982	59.82%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6681	66.81%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.9708	97.08%
Skin irritation	-	0.7079	70.79%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5700	57.00%
Micronuclear	+	0.5718	57.18%
Hepatotoxicity	-	0.5569	55.69%
skin sensitisation	-	0.8210	82.10%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8346	83.46%
Acute Oral Toxicity (c)	III	0.7150	71.50%
Estrogen receptor binding	+	0.5471	54.71%
Androgen receptor binding	+	0.7017	70.17%
Thyroid receptor binding	-	0.5406	54.06%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5983	59.83%
PPAR gamma	+	0.6623	66.23%
Honey bee toxicity	-	0.7132	71.32%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4298	42.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.11%	83.82%
CHEMBL240	Q12809	HERG	99.07%	89.76%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.46%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.52%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.97%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.33%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.81%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.14%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.61%	95.89%

Plants that contains it

• Sophora flavescens

Cross-Links

• PubChem: 5322081
• NPASS: NPC155132