(R)-Flindersiachromanone

Details

• Internal ID: 53196fd5-f800-4869-b75a-d91170380faf
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (2R)-2-(2-phenylethyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1C(OC2=CC=CC=C2C1=O)CCC3=CC=CC=C3
• SMILES (Isomeric): C1[C@H](OC2=CC=CC=C2C1=O)CCC3=CC=CC=C3
• InChI: InChI=1S/C17H16O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,14H,10-12H2/t14-/m1/s1
• InChI Key: JSZHKARAUAIUIV-CQSZACIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.9324	93.24%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5408	54.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9779	97.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5516	55.16%
P-glycoprotein inhibitior	-	0.8627	86.27%
P-glycoprotein substrate	-	0.7775	77.75%
CYP3A4 substrate	-	0.5780	57.80%
CYP2C9 substrate	-	0.8256	82.56%
CYP2D6 substrate	+	0.3744	37.44%
CYP3A4 inhibition	-	0.8066	80.66%
CYP2C9 inhibition	+	0.7598	75.98%
CYP2C19 inhibition	+	0.9425	94.25%
CYP2D6 inhibition	-	0.8480	84.80%
CYP1A2 inhibition	+	0.9618	96.18%
CYP2C8 inhibition	-	0.5650	56.50%
CYP inhibitory promiscuity	+	0.5709	57.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5193	51.93%
Eye corrosion	-	0.9132	91.32%
Eye irritation	+	0.8212	82.12%
Skin irritation	-	0.5704	57.04%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7135	71.35%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6892	68.92%
skin sensitisation	+	0.5753	57.53%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4534	45.34%
Acute Oral Toxicity (c)	III	0.8522	85.22%
Estrogen receptor binding	+	0.7200	72.00%
Androgen receptor binding	+	0.5666	56.66%
Thyroid receptor binding	-	0.6888	68.88%
Glucocorticoid receptor binding	-	0.8495	84.95%
Aromatase binding	-	0.4885	48.85%
PPAR gamma	-	0.7247	72.47%
Honey bee toxicity	-	0.7981	79.81%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7326	73.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.86%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	89.40%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.87%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.68%	91.11%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	86.19%	92.17%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.62%	96.37%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.70%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.58%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	80.28%	93.31%

Plants that contains it

• Flindersia laevicarpa
• Ipomoea nil

Cross-Links

• PubChem: 71713832
• NPASS: NPC121867
• LOTUS: LTS0071645
• wikiData: Q105212661