Hypopurin C

Details

• Internal ID: b98eaf6c-421b-48b0-9599-61eff98620ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1R,5S,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one
• InChI: InChI=1S/C20H22O5/c1-18-6-3-7-20-14(18)4-8-19(2,25-17(20)24-16(18)22)15(20)10-13(21)12-5-9-23-11-12/h4-5,8-9,11,14-15,17H,3,6-7,10H2,1-2H3/t14-,15-,17?,18-,19-,20+/m0/s1
• InChI Key: RRIAXHHOQKFFCN-VRHQPAJFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.50
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• RefChem:147477
• 817162-61-1
• CHEMBL484232

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	+	0.6829	68.29%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7157	71.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7521	75.21%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6137	61.37%
P-glycoprotein inhibitior	-	0.5859	58.59%
P-glycoprotein substrate	-	0.6501	65.01%
CYP3A4 substrate	+	0.6238	62.38%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8619	86.19%
CYP3A4 inhibition	-	0.6376	63.76%
CYP2C9 inhibition	-	0.9282	92.82%
CYP2C19 inhibition	-	0.8938	89.38%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.7747	77.47%
CYP2C8 inhibition	-	0.6247	62.47%
CYP inhibitory promiscuity	-	0.8907	89.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5914	59.14%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9732	97.32%
Skin irritation	-	0.5858	58.58%
Skin corrosion	-	0.7926	79.26%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7940	79.40%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6860	68.60%
skin sensitisation	-	0.8522	85.22%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7039	70.39%
Acute Oral Toxicity (c)	III	0.4116	41.16%
Estrogen receptor binding	+	0.8592	85.92%
Androgen receptor binding	+	0.6328	63.28%
Thyroid receptor binding	+	0.6033	60.33%
Glucocorticoid receptor binding	+	0.7543	75.43%
Aromatase binding	+	0.6784	67.84%
PPAR gamma	+	0.5546	55.46%
Honey bee toxicity	-	0.8976	89.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	91.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.74%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.66%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.49%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.70%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.50%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.42%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.38%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.31%	90.00%

Plants that contains it

• Hypoestes purpurea

Cross-Links

• PubChem: 11221552
• NPASS: NPC276676