Cytospolide L

Details

• Internal ID: 84b74122-225e-4d67-8b93-aea92d5c843a
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate
• InChI: InChI=1S/C17H28O5/c1-12(21-14(3)18)8-7-10-15-9-5-4-6-11-16(19)13(2)17(20)22-15/h6,11-13,15-16,19H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,15-,16+/m0/s1
• InChI Key: HVIXFJUWWGYPPJ-WBVZEZCUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₅
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.19367399 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9338	93.38%
Caco-2	+	0.5122	51.22%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6819	68.19%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9086	90.86%
OATP1B3 inhibitior	+	0.9103	91.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6685	66.85%
P-glycoprotein inhibitior	-	0.7285	72.85%
P-glycoprotein substrate	-	0.6493	64.93%
CYP3A4 substrate	+	0.5825	58.25%
CYP2C9 substrate	-	0.8767	87.67%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	+	0.5299	52.99%
CYP2C9 inhibition	-	0.8973	89.73%
CYP2C19 inhibition	-	0.8053	80.53%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.6543	65.43%
CYP2C8 inhibition	-	0.9056	90.56%
CYP inhibitory promiscuity	-	0.9476	94.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8671	86.71%
Carcinogenicity (trinary)	Non-required	0.7454	74.54%
Eye corrosion	-	0.9593	95.93%
Eye irritation	-	0.8511	85.11%
Skin irritation	-	0.5817	58.17%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5955	59.55%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6584	65.84%
skin sensitisation	-	0.8371	83.71%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5941	59.41%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5558	55.58%
Acute Oral Toxicity (c)	III	0.5132	51.32%
Estrogen receptor binding	+	0.6501	65.01%
Androgen receptor binding	-	0.8043	80.43%
Thyroid receptor binding	-	0.5981	59.81%
Glucocorticoid receptor binding	+	0.5722	57.22%
Aromatase binding	-	0.7592	75.92%
PPAR gamma	-	0.7628	76.28%
Honey bee toxicity	-	0.8609	86.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9738	97.38%

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	98.39%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.14%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.67%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.51%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.25%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.10%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.24%	95.56%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	86.05%	92.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.38%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.27%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.15%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.96%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.00%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.61%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53307525
• LOTUS: LTS0228659
• wikiData: Q105034282