Corymbone B

Details

• Internal ID: 266fdacd-dd18-4584-ba63-fc8b64985ab3
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione
• InChI: InChI=1S/C31H38O7/c1-16(2)15-19(22-27(36)30(4,5)29(38)31(6,7)28(22)37)21-24(33)17(3)25(34)23(26(21)35)20(32)14-13-18-11-9-8-10-12-18/h8-12,16,19,33-36H,13-15H2,1-7H3
• InChI Key: LCFIVEWYLOYPOX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₇
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26175355 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.07
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

• 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9681	96.81%
Caco-2	-	0.7643	76.43%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8588	85.88%
OATP2B1 inhibitior	+	0.5756	57.56%
OATP1B1 inhibitior	+	0.7452	74.52%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9001	90.01%
P-glycoprotein inhibitior	+	0.6036	60.36%
P-glycoprotein substrate	+	0.5069	50.69%
CYP3A4 substrate	+	0.6212	62.12%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	+	0.5191	51.91%
CYP2C9 inhibition	+	0.7928	79.28%
CYP2C19 inhibition	+	0.7695	76.95%
CYP2D6 inhibition	-	0.7644	76.44%
CYP1A2 inhibition	+	0.7134	71.34%
CYP2C8 inhibition	+	0.5454	54.54%
CYP inhibitory promiscuity	+	0.6957	69.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8026	80.26%
Carcinogenicity (trinary)	Non-required	0.6879	68.79%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8330	83.30%
Skin irritation	-	0.7719	77.19%
Skin corrosion	-	0.9016	90.16%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3832	38.32%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.5781	57.81%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6723	67.23%
Acute Oral Toxicity (c)	III	0.6070	60.70%
Estrogen receptor binding	+	0.7190	71.90%
Androgen receptor binding	+	0.6982	69.82%
Thyroid receptor binding	+	0.6531	65.31%
Glucocorticoid receptor binding	+	0.8167	81.67%
Aromatase binding	+	0.5958	59.58%
PPAR gamma	+	0.7935	79.35%
Honey bee toxicity	-	0.9048	90.48%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9954	99.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.82%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.80%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.39%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.14%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.83%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.24%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.15%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	89.34%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.75%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.48%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.10%	94.08%
CHEMBL4208	P20618	Proteasome component C5	80.34%	90.00%

Plants that contains it

• Corymbia peltata

Cross-Links

• PubChem: 24878741
• LOTUS: LTS0102312
• wikiData: Q105149793