Cytosporone L

Details

• Internal ID: 9c516122-2a98-4e9f-9723-840cebc7a077
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 7-(6,8-dihydroxy-3-oxo-1,4-dihydroisochromen-1-yl)heptyl acetate
• SMILES (Canonical): CC(=O)OCCCCCCCC1C2=C(CC(=O)O1)C=C(C=C2O)O
• SMILES (Isomeric): CC(=O)OCCCCCCCC1C2=C(CC(=O)O1)C=C(C=C2O)O
• InChI: InChI=1S/C18H24O6/c1-12(19)23-8-6-4-2-3-5-7-16-18-13(10-17(22)24-16)9-14(20)11-15(18)21/h9,11,16,20-21H,2-8,10H2,1H3
• InChI Key: JAQDYRFIEFKCNR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₆
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• 16-acetoxycytosporone C
• CHEMBL595971

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8547	85.47%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8583	85.83%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4671	46.71%
P-glycoprotein inhibitior	-	0.7482	74.82%
P-glycoprotein substrate	-	0.7758	77.58%
CYP3A4 substrate	+	0.6074	60.74%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.7966	79.66%
CYP3A4 inhibition	-	0.5162	51.62%
CYP2C9 inhibition	-	0.6180	61.80%
CYP2C19 inhibition	+	0.5634	56.34%
CYP2D6 inhibition	-	0.8151	81.51%
CYP1A2 inhibition	+	0.6229	62.29%
CYP2C8 inhibition	+	0.5164	51.64%
CYP inhibitory promiscuity	-	0.6074	60.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7678	76.78%
Eye corrosion	-	0.9865	98.65%
Eye irritation	+	0.5980	59.80%
Skin irritation	-	0.8137	81.37%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3755	37.55%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8911	89.11%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5221	52.21%
Acute Oral Toxicity (c)	III	0.5605	56.05%
Estrogen receptor binding	+	0.6781	67.81%
Androgen receptor binding	+	0.6737	67.37%
Thyroid receptor binding	-	0.5184	51.84%
Glucocorticoid receptor binding	-	0.4753	47.53%
Aromatase binding	-	0.5915	59.15%
PPAR gamma	+	0.6169	61.69%
Honey bee toxicity	-	0.9145	91.45%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5824	58.24%
Fish aquatic toxicity	+	0.9603	96.03%

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	98.61%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.02%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.01%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.38%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.21%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.93%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.31%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	85.58%	95.62%
CHEMBL3401	O75469	Pregnane X receptor	84.87%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.40%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.28%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.00%	94.62%
CHEMBL340	P08684	Cytochrome P450 3A4	81.95%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.42%	89.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.18%	85.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.02%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46227334
• LOTUS: LTS0229229
• wikiData: Q77573231