Saponaroxin A

Details

• Internal ID: feeb07e3-27a2-4947-ae73-1dbbda408c6a
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: (1R,3E,7Z,12E,15S,17R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12,16(20)-tetraen-21-one
• InChI: InChI=1S/C25H36O3/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(26)12-9-16)22-19(4)15-28-23(22)24(25)27/h7,10,13,19-21,26H,6,8-9,11-12,14-15H2,1-5H3/b16-7-,17-13+,18-10+/t19-,20-,21?,25+/m0/s1
• InChI Key: CJJJHTLMMJCBIR-FZOXCPPYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₃
• Molecular Weight: 384.60 g/mol
• Exact Mass: 384.26644501 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 5.67
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7730	77.30%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7560	75.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9203	92.03%
OATP1B3 inhibitior	+	0.9854	98.54%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6107	61.07%
BSEP inhibitior	+	0.9761	97.61%
P-glycoprotein inhibitior	+	0.5994	59.94%
P-glycoprotein substrate	-	0.7005	70.05%
CYP3A4 substrate	+	0.5929	59.29%
CYP2C9 substrate	-	0.7665	76.65%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	-	0.7662	76.62%
CYP2C9 inhibition	-	0.8087	80.87%
CYP2C19 inhibition	-	0.7628	76.28%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.6577	65.77%
CYP2C8 inhibition	-	0.6886	68.86%
CYP inhibitory promiscuity	-	0.9332	93.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5140	51.40%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9523	95.23%
Skin irritation	+	0.5288	52.88%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7320	73.20%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8147	81.47%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8042	80.42%
Acute Oral Toxicity (c)	III	0.5054	50.54%
Estrogen receptor binding	+	0.6877	68.77%
Androgen receptor binding	+	0.5691	56.91%
Thyroid receptor binding	+	0.6374	63.74%
Glucocorticoid receptor binding	+	0.8642	86.42%
Aromatase binding	+	0.5221	52.21%
PPAR gamma	+	0.6457	64.57%
Honey bee toxicity	-	0.8279	82.79%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9104	91.04%

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	96.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.86%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.65%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.97%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.31%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.02%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.05%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.77%	86.00%
CHEMBL1871	P10275	Androgen Receptor	86.15%	96.43%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.73%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.34%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.22%	94.80%
CHEMBL221	P23219	Cyclooxygenase-1	82.05%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132527837
• LOTUS: LTS0197722
• wikiData: Q77387064