Cytospolide J

Details

• Internal ID: 0268f2e4-61f1-456a-b04c-80bc2614f728
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: 5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate
• SMILES (Canonical): CC1C(C=CCCC(C(OC1=O)CCCCCOC(=O)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H](/C=C/CC[C@@H]([C@H](OC1=O)CCCCCOC(=O)C)O)O
• InChI: InChI=1S/C17H28O6/c1-12-14(19)8-5-6-9-15(20)16(23-17(12)21)10-4-3-7-11-22-13(2)18/h5,8,12,14-16,19-20H,3-4,6-7,9-11H2,1-2H3/b8-5+/t12-,14-,15+,16-/m1/s1
• InChI Key: RPIJRIYTAGVOJO-FQMFYJAASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₆
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.18858861 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8916	89.16%
Caco-2	-	0.5205	52.05%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8638	86.38%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6792	67.92%
BSEP inhibitior	-	0.4589	45.89%
P-glycoprotein inhibitior	-	0.7616	76.16%
P-glycoprotein substrate	-	0.7195	71.95%
CYP3A4 substrate	+	0.6033	60.33%
CYP2C9 substrate	-	0.8767	87.67%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.6450	64.50%
CYP2C9 inhibition	-	0.9256	92.56%
CYP2C19 inhibition	-	0.8871	88.71%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	-	0.7683	76.83%
CYP2C8 inhibition	-	0.8787	87.87%
CYP inhibitory promiscuity	-	0.9662	96.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.7725	77.25%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.9485	94.85%
Skin irritation	-	0.7327	73.27%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4239	42.39%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7013	70.13%
skin sensitisation	-	0.9105	91.05%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5775	57.75%
Acute Oral Toxicity (c)	III	0.4020	40.20%
Estrogen receptor binding	+	0.7878	78.78%
Androgen receptor binding	-	0.6064	60.64%
Thyroid receptor binding	-	0.5220	52.20%
Glucocorticoid receptor binding	+	0.5780	57.80%
Aromatase binding	-	0.7006	70.06%
PPAR gamma	-	0.6507	65.07%
Honey bee toxicity	-	0.8782	87.82%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5374	53.74%
Fish aquatic toxicity	+	0.9012	90.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.15%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.42%	90.08%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.63%	89.67%
CHEMBL325	Q13547	Histone deacetylase 1	88.25%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.19%	97.09%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.08%	92.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.88%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.35%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.14%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.52%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53307523
• LOTUS: LTS0137750
• wikiData: Q77370809