Telosmoside A7

Details

• Internal ID: c71e4b37-f164-45eb-b680-70f053a25358
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(1S)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate
• InChI: InChI=1S/C55H92O19/c1-14-27(2)51(59)69-32(7)54(60)19-20-55(61)36-16-15-34-21-35(17-18-52(34,9)37(36)22-42(53(54,55)10)70-33(8)56)71-43-23-38(57)48(29(4)66-43)72-45-25-40(63-12)50(30(5)67-45)74-46-26-41(64-13)49(31(6)68-46)73-44-24-39(62-11)47(58)28(3)65-44/h27-32,34-50,57-58,60-61H,14-26H2,1-13H3/t27-,28-,29-,30-,31-,32+,34+,35+,36-,37+,38+,39-,40+,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,52+,53-,54-,55+/m1/s1
• InChI Key: OMHKNNPRXWALRE-LRSPRQNGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₂O₁₉
• Molecular Weight: 1057.30 g/mol
• Exact Mass: 1056.62328070 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.24
• H-Bond Acceptor: 19
• H-Bond Donor: 4
• Rotatable Bonds: 16

Synonyms

• (-)-Telosmoside A7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8672	86.72%
Caco-2	-	0.8676	86.76%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6449	64.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	-	0.2136	21.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9580	95.80%
P-glycoprotein inhibitior	+	0.7488	74.88%
P-glycoprotein substrate	+	0.7582	75.82%
CYP3A4 substrate	+	0.7453	74.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8886	88.86%
CYP3A4 inhibition	-	0.7298	72.98%
CYP2C9 inhibition	-	0.9070	90.70%
CYP2C19 inhibition	-	0.9034	90.34%
CYP2D6 inhibition	-	0.9543	95.43%
CYP1A2 inhibition	-	0.9132	91.32%
CYP2C8 inhibition	+	0.5139	51.39%
CYP inhibitory promiscuity	-	0.9507	95.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6859	68.59%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9021	90.21%
Skin irritation	-	0.5499	54.99%
Skin corrosion	-	0.9126	91.26%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7068	70.68%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6182	61.82%
skin sensitisation	-	0.9239	92.39%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.9187	91.87%
Acute Oral Toxicity (c)	II	0.4155	41.55%
Estrogen receptor binding	+	0.8457	84.57%
Androgen receptor binding	+	0.7689	76.89%
Thyroid receptor binding	+	0.5853	58.53%
Glucocorticoid receptor binding	+	0.7908	79.08%
Aromatase binding	+	0.7098	70.98%
PPAR gamma	+	0.8396	83.96%
Honey bee toxicity	-	0.6044	60.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5745	57.45%
Fish aquatic toxicity	+	0.9066	90.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.51%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	99.17%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.50%	91.11%
CHEMBL204	P00734	Thrombin	95.44%	96.01%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.25%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.81%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.68%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.26%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	93.44%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.14%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.78%	97.25%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.79%	85.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.71%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.90%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.37%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.65%	96.77%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.80%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.70%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.22%	95.93%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.20%	89.50%
CHEMBL5255	O00206	Toll-like receptor 4	87.64%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.17%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.83%	97.14%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	86.44%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.03%	98.05%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.53%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.86%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.69%	82.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.11%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.79%	96.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.78%	97.31%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.77%	95.36%
CHEMBL299	P17252	Protein kinase C alpha	83.70%	98.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.47%	95.89%
CHEMBL5028	O14672	ADAM10	82.49%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.31%	82.69%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.87%	97.50%

Plants that contains it

• Telosma procumbens

Cross-Links

• PubChem: 162870485
• LOTUS: LTS0098436
• wikiData: Q105194334