Marstomentoside K

Details

• Internal ID: 1189ae48-f4c0-44ab-9dae-2f8c2fad0216
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,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-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C67H110O28/c1-16-30(2)60(74)90-45-28-44-63(9)19-18-38(23-37(63)17-20-66(44,76)67(77)22-21-65(75,36(8)69)64(45,67)10)88-46-24-39(78-11)54(31(3)83-46)91-47-25-40(79-12)55(32(4)84-47)92-48-26-41(80-13)56(33(5)85-48)93-49-27-42(81-14)57(34(6)86-49)94-62-53(73)59(82-15)58(35(7)87-62)95-61-52(72)51(71)50(70)43(29-68)89-61/h16-17,31-36,38-59,61-62,68-73,75-77H,18-29H2,1-15H3/b30-16+/t31-,32-,33-,34-,35-,36+,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56-,57-,58-,59-,61+,62+,63+,64-,65-,66+,67-/m1/s1
• InChI Key: CSPROAQJOWGUQP-YCLOQXCSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₇H₁₁₀O₂₈
• Molecular Weight: 1363.60 g/mol
• Exact Mass: 1362.71836285 g/mol
• Topological Polar Surface Area (TPSA): 365.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 28
• H-Bond Donor: 9
• Rotatable Bonds: 21

Synonyms

• (+)-Marstomentoside K

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8423	84.23%
Caco-2	-	0.8632	86.32%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7917	79.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8291	82.91%
OATP1B3 inhibitior	+	0.8463	84.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9655	96.55%
P-glycoprotein inhibitior	+	0.7449	74.49%
P-glycoprotein substrate	+	0.7308	73.08%
CYP3A4 substrate	+	0.7386	73.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8867	88.67%
CYP3A4 inhibition	-	0.9369	93.69%
CYP2C9 inhibition	-	0.9196	91.96%
CYP2C19 inhibition	-	0.9346	93.46%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.9146	91.46%
CYP2C8 inhibition	+	0.6724	67.24%
CYP inhibitory promiscuity	-	0.9496	94.96%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6181	61.81%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8982	89.82%
Skin irritation	+	0.5349	53.49%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8002	80.02%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.7348	73.48%
skin sensitisation	-	0.9208	92.08%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.9227	92.27%
Acute Oral Toxicity (c)	I	0.4045	40.45%
Estrogen receptor binding	+	0.7579	75.79%
Androgen receptor binding	+	0.7623	76.23%
Thyroid receptor binding	+	0.6913	69.13%
Glucocorticoid receptor binding	+	0.7975	79.75%
Aromatase binding	+	0.7119	71.19%
PPAR gamma	+	0.8259	82.59%
Honey bee toxicity	-	0.5884	58.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8970	89.70%

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	98.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.99%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.63%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.34%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	91.92%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.47%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.41%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.09%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.79%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.70%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.73%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.84%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.32%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.01%	96.47%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.43%	85.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.15%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.08%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.54%	91.24%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.46%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.74%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	82.73%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.62%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.01%	93.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.79%	95.71%
CHEMBL5028	O14672	ADAM10	81.65%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.41%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.99%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.52%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.22%	94.00%

Plants that contains it

• Marsdenia tomentosa

Cross-Links

• PubChem: 10630293
• LOTUS: LTS0012413
• wikiData: Q104969494