Cytospolide M

Details

• Internal ID: bf8a4b8f-b658-4c96-9ba5-dcbc31623f30
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one
• InChI: InChI=1S/C15H26O5/c1-3-4-5-6-10-11-7-8-12(19-11)14(17)13(16)9(2)15(18)20-10/h9-14,16-17H,3-8H2,1-2H3/t9-,10-,11+,12-,13+,14+/m1/s1
• InChI Key: XVTCTFSSMXYPHW-PRFQISJJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₅
• Molecular Weight: 286.36 g/mol
• Exact Mass: 286.17802393 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEBI:204371
• (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9118	91.18%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6610	66.10%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9100	91.00%
OATP1B3 inhibitior	+	0.9100	91.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9055	90.55%
P-glycoprotein inhibitior	-	0.8934	89.34%
P-glycoprotein substrate	-	0.7268	72.68%
CYP3A4 substrate	+	0.5221	52.21%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.7089	70.89%
CYP2C9 inhibition	-	0.8512	85.12%
CYP2C19 inhibition	-	0.7116	71.16%
CYP2D6 inhibition	-	0.9362	93.62%
CYP1A2 inhibition	-	0.5800	58.00%
CYP2C8 inhibition	-	0.8778	87.78%
CYP inhibitory promiscuity	-	0.9621	96.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6384	63.84%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9795	97.95%
Skin irritation	-	0.6312	63.12%
Skin corrosion	-	0.8925	89.25%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6776	67.76%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	-	0.8580	85.80%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6449	64.49%
Acute Oral Toxicity (c)	III	0.4144	41.44%
Estrogen receptor binding	+	0.6582	65.82%
Androgen receptor binding	-	0.5985	59.85%
Thyroid receptor binding	+	0.5152	51.52%
Glucocorticoid receptor binding	-	0.6205	62.05%
Aromatase binding	-	0.8349	83.49%
PPAR gamma	-	0.6614	66.14%
Honey bee toxicity	-	0.9579	95.79%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6321	63.21%
Fish aquatic toxicity	+	0.9487	94.87%

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	98.71%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.05%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.94%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.02%	97.29%
CHEMBL1951	P21397	Monoamine oxidase A	86.87%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.29%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.60%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	83.32%	92.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.92%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.34%	95.89%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.80%	80.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.66%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.13%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56927436
• LOTUS: LTS0246961
• wikiData: Q77385390