Cytospolide O

Details

• Internal ID: 62ab173f-4535-4025-9406-f81f48372ad6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds
• IUPAC Name: (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione
• InChI: InChI=1S/C15H24O4/c1-3-4-5-6-13-14-8-7-11(18-14)9-12(16)10(2)15(17)19-13/h10-11,13-14H,3-9H2,1-2H3/t10-,11-,13-,14+/m1/s1
• InChI Key: CYCBXRCNOSGYGS-OXHZDVMGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	+	0.7667	76.67%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6210	62.10%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8262	82.62%
P-glycoprotein inhibitior	-	0.7593	75.93%
P-glycoprotein substrate	-	0.6634	66.34%
CYP3A4 substrate	+	0.5159	51.59%
CYP2C9 substrate	+	0.8105	81.05%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.8284	82.84%
CYP2C9 inhibition	-	0.9155	91.55%
CYP2C19 inhibition	-	0.8149	81.49%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.6229	62.29%
CYP2C8 inhibition	-	0.8585	85.85%
CYP inhibitory promiscuity	-	0.9635	96.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6655	66.55%
Eye corrosion	-	0.9527	95.27%
Eye irritation	-	0.5721	57.21%
Skin irritation	-	0.5861	58.61%
Skin corrosion	-	0.7908	79.08%
Ames mutagenesis	-	0.8937	89.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5683	56.83%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8756	87.56%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.8273	82.73%
Acute Oral Toxicity (c)	III	0.6205	62.05%
Estrogen receptor binding	+	0.5443	54.43%
Androgen receptor binding	+	0.6105	61.05%
Thyroid receptor binding	+	0.5145	51.45%
Glucocorticoid receptor binding	+	0.5806	58.06%
Aromatase binding	-	0.8525	85.25%
PPAR gamma	-	0.6107	61.07%
Honey bee toxicity	-	0.9373	93.73%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6334	63.34%
Fish aquatic toxicity	+	0.9613	96.13%

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	98.19%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.40%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.97%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.41%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	84.15%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.06%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.60%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.70%	97.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.55%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56927483
• LOTUS: LTS0268601
• wikiData: Q77424507