Saprolmycin E

Details

• Internal ID: 6704846a-271a-4393-83c2-83cbe4ffc1bc
• Taxonomy: Phenylpropanoids and polyketides > Angucyclines
• IUPAC Name: (3S,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[[(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES (Canonical): CC1C(CCC(O1)OC2C(OC(CC2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6(C5(C(=O)CC(C6)(C)OC7C=CC(=O)C(O7)C)O)O)O)C)OC8C=CC(=O)C(O8)C
• SMILES (Isomeric): C[C@H]1[C@H](CCC(O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@@](C6)(C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)O)O)C)O[C@H]8C=CC(=O)[C@@H](O8)C
• InChI: InChI=1S/C43H48O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-33(56-21(29)3)58-40-22(4)53-30(16-28(40)46)23-6-7-24-35(37(23)48)38(49)25-14-15-42(51)18-41(5,59-34-12-9-27(45)20(2)55-34)17-31(47)43(42,52)36(25)39(24)50/h6-9,11-12,14-15,19-22,28-30,32-34,40,46,48,51-52H,10,13,16-18H2,1-5H3/t19-,20-,21-,22+,28+,29-,30+,32-,33?,34-,40+,41+,42-,43-/m0/s1
• InChI Key: YPBBSZLQXSUPEP-VFZXOFDQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₈O₁₆
• Molecular Weight: 820.80 g/mol
• Exact Mass: 820.29423544 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 16
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9659	96.59%
Caco-2	-	0.8632	86.32%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7890	78.90%
OATP2B1 inhibitior	-	0.7188	71.88%
OATP1B1 inhibitior	+	0.8219	82.19%
OATP1B3 inhibitior	-	0.2746	27.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7821	78.21%
BSEP inhibitior	+	0.9749	97.49%
P-glycoprotein inhibitior	+	0.7629	76.29%
P-glycoprotein substrate	+	0.7810	78.10%
CYP3A4 substrate	+	0.7462	74.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8719	87.19%
CYP3A4 inhibition	-	0.8817	88.17%
CYP2C9 inhibition	-	0.8078	80.78%
CYP2C19 inhibition	-	0.8323	83.23%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.7137	71.37%
CYP2C8 inhibition	+	0.7013	70.13%
CYP inhibitory promiscuity	-	0.9388	93.88%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5453	54.53%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9085	90.85%
Skin irritation	-	0.6269	62.69%
Skin corrosion	-	0.9211	92.11%
Ames mutagenesis	+	0.5746	57.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6949	69.49%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5428	54.28%
skin sensitisation	-	0.8425	84.25%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5137	51.37%
Acute Oral Toxicity (c)	I	0.4742	47.42%
Estrogen receptor binding	+	0.8580	85.80%
Androgen receptor binding	+	0.7544	75.44%
Thyroid receptor binding	+	0.5735	57.35%
Glucocorticoid receptor binding	+	0.7817	78.17%
Aromatase binding	+	0.6497	64.97%
PPAR gamma	+	0.7764	77.64%
Honey bee toxicity	-	0.7149	71.49%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9924	99.24%

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	99.15%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.95%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.90%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.00%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.79%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.31%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.00%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.56%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	91.82%	97.79%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.36%	97.33%
CHEMBL240	Q12809	HERG	91.11%	89.76%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.99%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.85%	96.38%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.81%	96.67%
CHEMBL4208	P20618	Proteasome component C5	88.25%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.86%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.32%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.87%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.82%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.53%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.52%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.43%	97.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.41%	95.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.37%	85.14%
CHEMBL301	P24941	Cyclin-dependent kinase 2	83.78%	91.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.97%	91.24%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.95%	85.11%
CHEMBL1902	P62942	FK506-binding protein 1A	80.71%	97.05%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.69%	96.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.42%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586924
• LOTUS: LTS0055121
• wikiData: Q77517529