28-deoxystambomycin D

Details

• Internal ID: 69bd3a71-05a2-4380-b668-dea00a0bf4d8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: (6E,30E,42E,44E)-50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-29-hexyl-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one
• InChI: InChI=1S/C72H131NO21/c1-13-14-15-16-23-51-35-44(4)63(85)38-54(76)26-20-29-58(80)46(6)57(79)27-18-17-22-43(3)68(87)48(8)64-40-65(93-71-70(89)67(73(11)12)69(88)50(10)92-71)49(9)72(90,94-64)41-66(86)91-45(5)32-33-55(77)36-52(74)24-19-28-59(81)47(7)60(82)34-31-42(2)62(84)39-56(78)37-53(75)25-21-30-61(51)83/h17-18,22,32-33,35,42,45-65,67-71,74-85,87-90H,13-16,19-21,23-31,34,36-41H2,1-12H3/b18-17+,33-32+,43-22+,44-35+/t42?,45?,46?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67+,68?,69-,70-,71+,72?/m1/s1
• InChI Key: VMJCXSBJHVKYIK-AOIXDIADSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₂H₁₃₁NO₂₁
• Molecular Weight: 1346.80 g/mol
• Exact Mass: 1345.92136019 g/mol
• Topological Polar Surface Area (TPSA): 381.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.29
• H-Bond Acceptor: 22
• H-Bond Donor: 16
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4845	48.45%
Caco-2	-	0.8619	86.19%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4705	47.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8052	80.52%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9670	96.70%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8150	81.50%
CYP3A4 substrate	+	0.7564	75.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8438	84.38%
CYP3A4 inhibition	-	0.8493	84.93%
CYP2C9 inhibition	-	0.8411	84.11%
CYP2C19 inhibition	-	0.8134	81.34%
CYP2D6 inhibition	-	0.8841	88.41%
CYP1A2 inhibition	-	0.8449	84.49%
CYP2C8 inhibition	+	0.8267	82.67%
CYP inhibitory promiscuity	-	0.9037	90.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5457	54.57%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.7339	73.39%
Skin corrosion	-	0.9213	92.13%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7806	78.06%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8522	85.22%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.4792	47.92%
Acute Oral Toxicity (c)	III	0.6832	68.32%
Estrogen receptor binding	+	0.8057	80.57%
Androgen receptor binding	+	0.7212	72.12%
Thyroid receptor binding	+	0.6813	68.13%
Glucocorticoid receptor binding	+	0.8053	80.53%
Aromatase binding	+	0.5984	59.84%
PPAR gamma	+	0.8366	83.66%
Honey bee toxicity	-	0.6404	64.04%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6996	69.96%
Fish aquatic toxicity	+	0.8963	89.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.50%	96.77%
CHEMBL240	Q12809	HERG	96.80%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.36%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.77%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.76%	90.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.50%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	90.39%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.22%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.50%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.13%	86.33%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.80%	90.24%
CHEMBL1871	P10275	Androgen Receptor	88.48%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.08%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.74%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	87.52%	95.93%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.59%	83.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.53%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.00%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.78%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.53%	94.45%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.40%	91.03%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.17%	86.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.97%	93.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.50%	98.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.20%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.95%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.77%	100.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.66%	95.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.77%	92.62%
CHEMBL2996	Q05655	Protein kinase C delta	80.66%	97.79%
CHEMBL5957	P21589	5'-nucleotidase	80.47%	97.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684668
• LOTUS: LTS0116997
• wikiData: Q105289002