Plathymenin

Details

• Internal ID: 7f0e0bb5-e077-4939-9113-4ec5f2d4633a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
• SMILES (Isomeric): C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
• InChI: InChI=1S/C15H12O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-4,6,14,16,18-20H,5H2
• InChI Key: ZIKILYZOICUSQT-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• 6,7,3',4'-tetrahydroxyflavanone
• 492-12-6
• 2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• LMPK12140087

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9584	95.84%
Caco-2	-	0.6961	69.61%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7774	77.74%
OATP2B1 inhibitior	-	0.5879	58.79%
OATP1B1 inhibitior	+	0.9640	96.40%
OATP1B3 inhibitior	+	0.9893	98.93%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8604	86.04%
P-glycoprotein inhibitior	-	0.9416	94.16%
P-glycoprotein substrate	-	0.9705	97.05%
CYP3A4 substrate	-	0.6005	60.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6825	68.25%
CYP3A4 inhibition	-	0.7378	73.78%
CYP2C9 inhibition	+	0.8265	82.65%
CYP2C19 inhibition	-	0.6997	69.97%
CYP2D6 inhibition	-	0.9044	90.44%
CYP1A2 inhibition	+	0.7993	79.93%
CYP2C8 inhibition	-	0.8623	86.23%
CYP inhibitory promiscuity	-	0.6683	66.83%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5624	56.24%
Eye corrosion	-	0.9899	98.99%
Eye irritation	+	0.9362	93.62%
Skin irritation	+	0.5215	52.15%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7805	78.05%
Micronuclear	+	0.8959	89.59%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7805	78.05%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4690	46.90%
Acute Oral Toxicity (c)	II	0.6264	62.64%
Estrogen receptor binding	+	0.7744	77.44%
Androgen receptor binding	-	0.4892	48.92%
Thyroid receptor binding	+	0.7549	75.49%
Glucocorticoid receptor binding	+	0.8466	84.66%
Aromatase binding	+	0.6879	68.79%
PPAR gamma	+	0.7183	71.83%
Honey bee toxicity	-	0.8264	82.64%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8678	86.78%

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	98.13%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.92%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.16%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.61%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.21%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.96%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.84%	99.23%
CHEMBL3194	P02766	Transthyretin	86.18%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.22%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.03%	96.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.07%	85.11%

Plants that contains it

• Dalbergia sissoo
• Spatholobus suberectus

Cross-Links

• PubChem: 12314367
• NPASS: NPC238028
• LOTUS: LTS0006362
• wikiData: Q104401270