Marstomentoside D

Details

• Internal ID: 778fe793-c4b4-4537-b795-1c347865da56
• 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)-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
• InChI: InChI=1S/C63H91NO22/c1-32-53(84-48-29-43(75-8)54(33(2)78-48)85-59-52(70)56(76-9)55(34(3)79-59)86-58-51(69)50(68)49(67)44(31-65)82-58)42(74-7)28-47(77-32)81-39-21-22-60(5)38(26-39)18-19-40-41(60)27-45(83-46(66)20-17-36-14-11-10-12-15-36)61(6)62(72,23-24-63(40,61)73)35(4)80-57(71)37-16-13-25-64-30-37/h10-17,20,25,30,32-35,38-45,47-56,58-59,65,67-70,72-73H,18-19,21-24,26-29,31H2,1-9H3/b20-17+/t32-,33-,34-,35+,38+,39+,40-,41+,42+,43+,44-,45-,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,58+,59+,60+,61-,62-,63+/m1/s1
• InChI Key: TZCBQXDCYJMOEP-RAFYOBQMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₁NO₂₂
• Molecular Weight: 1214.40 g/mol
• Exact Mass: 1213.60327353 g/mol
• Topological Polar Surface Area (TPSA): 309.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 23
• H-Bond Donor: 7
• Rotatable Bonds: 18

Synonyms

• (+)-Marstomentoside D

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6608	66.08%
Caco-2	-	0.8607	86.07%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5757	57.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8305	83.05%
OATP1B3 inhibitior	+	0.9152	91.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9745	97.45%
P-glycoprotein inhibitior	+	0.7445	74.45%
P-glycoprotein substrate	+	0.7742	77.42%
CYP3A4 substrate	+	0.7459	74.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8822	88.22%
CYP3A4 inhibition	-	0.5999	59.99%
CYP2C9 inhibition	-	0.8953	89.53%
CYP2C19 inhibition	-	0.8918	89.18%
CYP2D6 inhibition	-	0.9532	95.32%
CYP1A2 inhibition	-	0.7982	79.82%
CYP2C8 inhibition	+	0.8323	83.23%
CYP inhibitory promiscuity	-	0.9024	90.24%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.7299	72.99%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7956	79.56%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.6073	60.73%
skin sensitisation	-	0.9029	90.29%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.9838	98.38%
Acute Oral Toxicity (c)	III	0.4087	40.87%
Estrogen receptor binding	+	0.7233	72.33%
Androgen receptor binding	+	0.7630	76.30%
Thyroid receptor binding	+	0.7084	70.84%
Glucocorticoid receptor binding	+	0.8171	81.71%
Aromatase binding	+	0.6538	65.38%
PPAR gamma	+	0.8282	82.82%
Honey bee toxicity	-	0.6133	61.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6145	61.45%
Fish aquatic toxicity	+	0.8973	89.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.64%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.23%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.77%	97.36%
CHEMBL2243	O00519	Anandamide amidohydrolase	95.16%	97.53%
CHEMBL221	P23219	Cyclooxygenase-1	94.68%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.44%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.67%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.31%	97.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	92.31%	89.44%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.60%	85.31%
CHEMBL5028	O14672	ADAM10	90.38%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.86%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.64%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.31%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.99%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.67%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.76%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.26%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	84.96%	92.98%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.92%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.48%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.34%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.24%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.08%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.04%	99.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.78%	89.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.47%	92.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.16%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.35%	93.56%
CHEMBL2581	P07339	Cathepsin D	81.13%	98.95%

Plants that contains it

• Marsdenia tomentosa

Cross-Links

• PubChem: 10772674
• LOTUS: LTS0039897
• wikiData: Q105267965