Cytospolide D

Details

• Internal ID: 1f3fa75c-4663-446b-8cd0-5e068b122b12
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
• InChI: InChI=1S/C15H26O4/c1-3-4-5-10-14-13(17)9-7-6-8-12(16)11(2)15(18)19-14/h6,8,11-14,16-17H,3-5,7,9-10H2,1-2H3/b8-6-/t11-,12-,13+,14-/m1/s1
• InChI Key: KLJUONGZMIGRSR-JOROPEEXSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9591	95.91%
Caco-2	+	0.6857	68.57%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5826	58.26%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8873	88.73%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8739	87.39%
P-glycoprotein inhibitior	-	0.8816	88.16%
P-glycoprotein substrate	-	0.6665	66.65%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8537	85.37%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	+	0.5595	55.95%
CYP2C9 inhibition	-	0.9313	93.13%
CYP2C19 inhibition	-	0.6318	63.18%
CYP2D6 inhibition	-	0.9359	93.59%
CYP1A2 inhibition	-	0.7585	75.85%
CYP2C8 inhibition	-	0.9277	92.77%
CYP inhibitory promiscuity	-	0.9390	93.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7069	70.69%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9659	96.59%
Skin irritation	-	0.5393	53.93%
Skin corrosion	-	0.9175	91.75%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4458	44.58%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5496	54.96%
skin sensitisation	-	0.7879	78.79%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4500	45.00%
Acute Oral Toxicity (c)	III	0.4658	46.58%
Estrogen receptor binding	+	0.6205	62.05%
Androgen receptor binding	-	0.6957	69.57%
Thyroid receptor binding	-	0.6033	60.33%
Glucocorticoid receptor binding	-	0.6080	60.80%
Aromatase binding	-	0.8443	84.43%
PPAR gamma	-	0.6601	66.01%
Honey bee toxicity	-	0.9554	95.54%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5972	59.72%
Fish aquatic toxicity	+	0.9573	95.73%

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	99.14%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	97.46%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.88%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.88%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.36%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.14%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.69%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102134456
• LOTUS: LTS0167392
• wikiData: Q77509695