Coryoctalactone D

Details

• Internal ID: 09ac6b50-218b-4b57-895a-708ba144ec81
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: 7,9-dihydroxy-4-methyl-1H-3-benzoxocine-2,6-dione
• InChI: InChI=1S/C12H10O5/c1-6-2-9(14)12-7(4-11(16)17-6)3-8(13)5-10(12)15/h2-3,5,13,15H,4H2,1H3
• InChI Key: MLSBKFMXVFXFIR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₅
• Molecular Weight: 234.20 g/mol
• Exact Mass: 234.05282342 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• RefChem:128181
• (4Z)-7,9-dihydroxy-4-methyl-1H-3-benzoxocine-2,6-dione
• CHEBI:199123
• 7,9-dihydroxy-4-methyl-1H-3-benzoxocine-2,6-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9461	94.61%
Caco-2	+	0.7046	70.46%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6987	69.87%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9757	97.57%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9562	95.62%
P-glycoprotein inhibitior	-	0.9429	94.29%
P-glycoprotein substrate	-	0.9511	95.11%
CYP3A4 substrate	-	0.5131	51.31%
CYP2C9 substrate	+	0.7992	79.92%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.5683	56.83%
CYP2C9 inhibition	+	0.5596	55.96%
CYP2C19 inhibition	-	0.7486	74.86%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.6521	65.21%
CYP2C8 inhibition	-	0.7415	74.15%
CYP inhibitory promiscuity	-	0.7073	70.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9199	91.99%
Carcinogenicity (trinary)	Non-required	0.5115	51.15%
Eye corrosion	-	0.9647	96.47%
Eye irritation	+	0.9616	96.16%
Skin irritation	-	0.5203	52.03%
Skin corrosion	-	0.8874	88.74%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7208	72.08%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.6187	61.87%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5152	51.52%
Acute Oral Toxicity (c)	II	0.4089	40.89%
Estrogen receptor binding	-	0.4789	47.89%
Androgen receptor binding	+	0.6041	60.41%
Thyroid receptor binding	-	0.8368	83.68%
Glucocorticoid receptor binding	+	0.5869	58.69%
Aromatase binding	-	0.6090	60.90%
PPAR gamma	-	0.6415	64.15%
Honey bee toxicity	-	0.9530	95.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9211	92.11%

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	97.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.73%	98.95%
CHEMBL4208	P20618	Proteasome component C5	90.62%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	89.71%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.41%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.33%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.15%	94.45%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.15%	96.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.71%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.82%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.73%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583603
• LOTUS: LTS0093731
• wikiData: Q75064455