Raistrickione E

Details

• Internal ID: 712efd2b-aadf-40bc-ac62-6d4d8212b6e1
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: (3,5-dihydroxy-4-methylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-pyran-6-yl]methanone
• SMILES (Canonical): CC1CCC=C(O1)C(=O)C2=CC(=C(C(=C2)O)C)O
• SMILES (Isomeric): C[C@H]1CCC=C(O1)C(=O)C2=CC(=C(C(=C2)O)C)O
• InChI: InChI=1S/C14H16O4/c1-8-4-3-5-13(18-8)14(17)10-6-11(15)9(2)12(16)7-10/h5-8,15-16H,3-4H2,1-2H3/t8-/m0/s1
• InChI Key: DORHNHKPQUWTEA-QMMMGPOBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9518	95.18%
Caco-2	+	0.7320	73.20%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6583	65.83%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8836	88.36%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9103	91.03%
P-glycoprotein inhibitior	-	0.8902	89.02%
P-glycoprotein substrate	-	0.9151	91.51%
CYP3A4 substrate	-	0.5587	55.87%
CYP2C9 substrate	-	0.6033	60.33%
CYP2D6 substrate	-	0.8037	80.37%
CYP3A4 inhibition	+	0.6868	68.68%
CYP2C9 inhibition	-	0.6365	63.65%
CYP2C19 inhibition	-	0.5061	50.61%
CYP2D6 inhibition	-	0.7484	74.84%
CYP1A2 inhibition	+	0.8539	85.39%
CYP2C8 inhibition	-	0.7824	78.24%
CYP inhibitory promiscuity	+	0.6533	65.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8956	89.56%
Carcinogenicity (trinary)	Non-required	0.7180	71.80%
Eye corrosion	-	0.9719	97.19%
Eye irritation	-	0.8094	80.94%
Skin irritation	-	0.5828	58.28%
Skin corrosion	-	0.8653	86.53%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4450	44.50%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6565	65.65%
skin sensitisation	-	0.5297	52.97%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7195	71.95%
Acute Oral Toxicity (c)	III	0.6151	61.51%
Estrogen receptor binding	+	0.8886	88.86%
Androgen receptor binding	+	0.6209	62.09%
Thyroid receptor binding	-	0.5461	54.61%
Glucocorticoid receptor binding	-	0.4757	47.57%
Aromatase binding	+	0.6733	67.33%
PPAR gamma	+	0.7100	71.00%
Honey bee toxicity	-	0.9665	96.65%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9302	93.02%

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	91.52%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.21%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.42%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.53%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.04%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.06%	97.09%
CHEMBL4208	P20618	Proteasome component C5	83.03%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.39%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.29%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.05%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

• Glehnia littoralis

Cross-Links

• PubChem: 139590647
• LOTUS: LTS0044470
• wikiData: Q104935686