Seiricuprolide

Details

• Internal ID: b3626f65-9dca-4a98-b3f1-cb1f2d673a2f
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
• InChI: InChI=1S/C14H20O5/c1-9-5-3-2-4-6-10(15)13-14(19-13)11(16)7-8-12(17)18-9/h4,6-11,13-16H,2-3,5H2,1H3/b6-4-,8-7-
• InChI Key: IZTMFEJNMBMWKQ-MOIRPGTBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 118169-30-5
• 6,15-Dioxabicyclo(12.1.0)pentadeca-3,11-dien-5-one, 2,13-dihydroxy-7-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9263	92.63%
Caco-2	-	0.6673	66.73%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5140	51.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8885	88.85%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8979	89.79%
P-glycoprotein inhibitior	-	0.9432	94.32%
P-glycoprotein substrate	-	0.9279	92.79%
CYP3A4 substrate	-	0.5386	53.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8789	87.89%
CYP3A4 inhibition	-	0.8749	87.49%
CYP2C9 inhibition	-	0.8875	88.75%
CYP2C19 inhibition	-	0.8575	85.75%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.5247	52.47%
CYP2C8 inhibition	-	0.9732	97.32%
CYP inhibitory promiscuity	-	0.9686	96.86%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4907	49.07%
Eye corrosion	-	0.9400	94.00%
Eye irritation	-	0.9874	98.74%
Skin irritation	+	0.5092	50.92%
Skin corrosion	-	0.8073	80.73%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6619	66.19%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.7649	76.49%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5770	57.70%
Acute Oral Toxicity (c)	III	0.5128	51.28%
Estrogen receptor binding	-	0.5721	57.21%
Androgen receptor binding	-	0.8532	85.32%
Thyroid receptor binding	-	0.7179	71.79%
Glucocorticoid receptor binding	+	0.5854	58.54%
Aromatase binding	-	0.6009	60.09%
PPAR gamma	-	0.5759	57.59%
Honey bee toxicity	-	0.9493	94.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.4542	45.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	94.05%	87.67%
CHEMBL4040	P28482	MAP kinase ERK2	91.87%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.17%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.65%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.05%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.77%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.45%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.13%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.51%	86.00%
CHEMBL4208	P20618	Proteasome component C5	80.76%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6443374
• LOTUS: LTS0276451
• wikiData: Q105123470