Raistrickione C

Details

• Internal ID: 8f1b1393-4a5c-4afe-b4c4-7f3a371ff711
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (2R)-1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxy-2-[(2R,5S)-5-methyloxolan-2-yl]ethanone
• SMILES (Canonical): CC1CCC(O1)C(C(=O)C2=CC(=C(C(=C2)O)C)O)O
• SMILES (Isomeric): C[C@H]1CC[C@@H](O1)[C@H](C(=O)C2=CC(=C(C(=C2)O)C)O)O
• InChI: InChI=1S/C14H18O5/c1-7-3-4-12(19-7)14(18)13(17)9-5-10(15)8(2)11(16)6-9/h5-7,12,14-16,18H,3-4H2,1-2H3/t7-,12+,14+/m0/s1
• InChI Key: IVPHPOWDCQBSHT-AAAAQAOESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9228	92.28%
Caco-2	-	0.5464	54.64%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7462	74.62%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8738	87.38%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9287	92.87%
BSEP inhibitior	-	0.9510	95.10%
P-glycoprotein inhibitior	-	0.9142	91.42%
P-glycoprotein substrate	-	0.8830	88.30%
CYP3A4 substrate	-	0.5125	51.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7362	73.62%
CYP3A4 inhibition	-	0.5091	50.91%
CYP2C9 inhibition	-	0.6490	64.90%
CYP2C19 inhibition	-	0.6067	60.67%
CYP2D6 inhibition	-	0.8645	86.45%
CYP1A2 inhibition	+	0.7916	79.16%
CYP2C8 inhibition	-	0.9480	94.80%
CYP inhibitory promiscuity	-	0.5576	55.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6388	63.88%
Eye corrosion	-	0.9630	96.30%
Eye irritation	-	0.9216	92.16%
Skin irritation	-	0.5453	54.53%
Skin corrosion	-	0.7470	74.70%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5485	54.85%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5525	55.25%
skin sensitisation	-	0.6454	64.54%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8058	80.58%
Acute Oral Toxicity (c)	III	0.6080	60.80%
Estrogen receptor binding	+	0.6570	65.70%
Androgen receptor binding	+	0.5495	54.95%
Thyroid receptor binding	-	0.5265	52.65%
Glucocorticoid receptor binding	+	0.5869	58.69%
Aromatase binding	-	0.5722	57.22%
PPAR gamma	-	0.5669	56.69%
Honey bee toxicity	-	0.9565	95.65%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8817	88.17%

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	95.15%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.19%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.84%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.76%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.11%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.65%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.15%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.57%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.25%	91.19%
CHEMBL4208	P20618	Proteasome component C5	80.54%	90.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.45%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590645
• LOTUS: LTS0098187
• wikiData: Q105121198