Cornexistin

Details

• Internal ID: 6d29edbf-21c5-4791-9af7-69802e6784c9
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (4R,5S,8S,9Z)-9-ethylidene-5,8-dihydroxy-4-propyl-5,7,8,10-tetrahydro-4H-cyclonona[c]furan-1,3,6-trione
• InChI: InChI=1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4-/t9-,11+,14+/m1/s1
• InChI Key: ILMHTGUGRLGMCR-LRIVTRFWSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 14-Dihydroxycornestin
• C08483
• (4R,5S,8S,9Z)-9-ethylidene-5,8-dihydroxy-4-propyl-5,7,8,10-tetrahydro-4H-cyclonona[c]furan-1,3,6-trione
• 123068-35-9
• AC1NQY4Z
• CHEBI:756
• Q27105353
• (4R,5S,8S,9Z)-9-ethylidene-5,8-dihydroxy-4-propyl-4,5,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3,6-trione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.4890	48.90%
Blood Brain Barrier	+	0.6605	66.05%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7497	74.97%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.8480	84.80%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7570	75.70%
BSEP inhibitior	-	0.7430	74.30%
P-glycoprotein inhibitior	-	0.8873	88.73%
P-glycoprotein substrate	-	0.7937	79.37%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.8786	87.86%
CYP3A4 inhibition	+	0.7263	72.63%
CYP2C9 inhibition	-	0.8198	81.98%
CYP2C19 inhibition	-	0.6702	67.02%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	-	0.5919	59.19%
CYP2C8 inhibition	-	0.8405	84.05%
CYP inhibitory promiscuity	-	0.9123	91.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5468	54.68%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.7924	79.24%
Skin irritation	+	0.5612	56.12%
Skin corrosion	-	0.9160	91.60%
Ames mutagenesis	-	0.5582	55.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.6694	66.94%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8701	87.01%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6758	67.58%
Acute Oral Toxicity (c)	II	0.5510	55.10%
Estrogen receptor binding	-	0.6109	61.09%
Androgen receptor binding	+	0.5482	54.82%
Thyroid receptor binding	-	0.7046	70.46%
Glucocorticoid receptor binding	+	0.8264	82.64%
Aromatase binding	-	0.8497	84.97%
PPAR gamma	-	0.6557	65.57%
Honey bee toxicity	-	0.9036	90.36%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9861	98.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.42%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.29%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.69%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.03%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.68%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.30%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.30%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.05%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.36%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.02%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5281160
• LOTUS: LTS0264070
• wikiData: Q27105353