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Mosesin 4

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 46983229-b470-456f-bea5-1ca3de473776
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2R,6R)-6-[(3R,5S,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H60O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h18-19,21-33,36,38-42H,6-17H2,1-5H3/t18-,19-,21+,22-,23-,24?,25?,26-,27-,28+,29?,30+,31+,32-,33-,34+,35-/m1/s1
InChI Key WEAIGSXIPHVINK-IISMKYRPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H60O10
Molecular Weight 640.80 g/mol
Exact Mass 640.41864811 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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CHEBI:80868
WEAIGSXIPHVINK-IISMKYRPSA-
C17024
Q27151367
InChI=1/C35H60O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h18-19,21-33,36,38-42H,6-17H2,1-5H3/t18-,19-,21+,22-,23-,24?,25?,26-,27-,28+,29?,30+,31+,32-,33

2D Structure

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2D Structure of Mosesin 4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5841 58.41%
Caco-2 - 0.8476 84.76%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7079 70.79%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.7835 78.35%
OATP1B3 inhibitior + 0.9187 91.87%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6402 64.02%
P-glycoprotein inhibitior + 0.6664 66.64%
P-glycoprotein substrate + 0.5408 54.08%
CYP3A4 substrate + 0.7474 74.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.9109 91.09%
CYP2C9 inhibition - 0.9067 90.67%
CYP2C19 inhibition - 0.8789 87.89%
CYP2D6 inhibition - 0.9637 96.37%
CYP1A2 inhibition - 0.8726 87.26%
CYP2C8 inhibition + 0.5793 57.93%
CYP inhibitory promiscuity - 0.9707 97.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7326 73.26%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.6282 62.82%
Skin corrosion - 0.9551 95.51%
Ames mutagenesis - 0.5406 54.06%
Human Ether-a-go-go-Related Gene inhibition + 0.7181 71.81%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6238 62.38%
skin sensitisation - 0.9445 94.45%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.4898 48.98%
Acute Oral Toxicity (c) I 0.5748 57.48%
Estrogen receptor binding + 0.6281 62.81%
Androgen receptor binding + 0.6733 67.33%
Thyroid receptor binding - 0.6551 65.51%
Glucocorticoid receptor binding - 0.5122 51.22%
Aromatase binding + 0.6205 62.05%
PPAR gamma + 0.5867 58.67%
Honey bee toxicity - 0.6771 67.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.8126 81.26%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.02% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.83% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.52% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.01% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 94.39% 98.10%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.34% 97.29%
CHEMBL220 P22303 Acetylcholinesterase 92.59% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.39% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 91.43% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.25% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.25% 89.05%
CHEMBL2581 P07339 Cathepsin D 89.53% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.50% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 88.66% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.01% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 87.18% 97.86%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.95% 93.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.39% 82.50%
CHEMBL2514 O95665 Neurotensin receptor 2 86.10% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.96% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.75% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 85.26% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.43% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.99% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.96% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.05% 92.78%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.11% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.10% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.38% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.03% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.65% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.55% 90.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.39% 95.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.37% 98.05%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 44631186
LOTUS LTS0236936
wikiData Q27151367