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Mollisoside B1

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 b7eea0c2-803c-4f76-b122-e82b8154bc12
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6R,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enoyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H82O25S/c1-23(2)9-12-32(57)52(7)31-14-17-51(6)25-10-11-30-49(3,4)33(15-16-50(30,5)24(25)13-18-53(31,51)48(64)77-52)73-47-43(35(59)29(22-70-47)78-79(65,66)67)76-45-37(61)36(60)41(28(20-55)72-45)75-44-38(62)40(26(56)21-69-44)74-46-39(63)42(68-8)34(58)27(19-54)71-46/h10,24,26-31,33-47,54-56,58-63H,1,9,11-22H2,2-8H3,(H,65,66,67)/t24-,26+,27+,28+,29+,30-,31+,33-,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+,44-,45-,46-,47-,50+,51-,52+,53+/m0/s1
InChI Key WGJNFIHCLRWJKD-BXZZLHRVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H82O25S
Molecular Weight 1151.30 g/mol
Exact Mass 1150.48658927 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.77
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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RefChem:159357
857288-91-6
((3R,4R,5R,6S)-5-((2S,3R,4R,5R,6R)-5-((2S,3R,4S,5R)-4-((2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4-hydroxy-6-(((2S,5S,6R,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enoyl)-8-oxo-7-oxapentacyclo(10.8.0.02,9.05,9.013,18)icos-1(20)-en-16-yl)oxy)oxan-3-yl) hydrogen sulfate

2D Structure

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2D Structure of Mollisoside B1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8546 85.46%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5400 54.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7974 79.74%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9388 93.88%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.7012 70.12%
CYP3A4 substrate + 0.7501 75.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition - 0.7197 71.97%
CYP2C9 inhibition - 0.7308 73.08%
CYP2C19 inhibition - 0.6979 69.79%
CYP2D6 inhibition - 0.8678 86.78%
CYP1A2 inhibition - 0.7302 73.02%
CYP2C8 inhibition + 0.7845 78.45%
CYP inhibitory promiscuity - 0.8986 89.86%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5358 53.58%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7500 75.00%
Skin corrosion - 0.9137 91.37%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6736 67.36%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6467 64.67%
skin sensitisation - 0.8446 84.46%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7062 70.62%
Acute Oral Toxicity (c) III 0.5801 58.01%
Estrogen receptor binding + 0.7735 77.35%
Androgen receptor binding + 0.7612 76.12%
Thyroid receptor binding + 0.5945 59.45%
Glucocorticoid receptor binding + 0.7676 76.76%
Aromatase binding + 0.6529 65.29%
PPAR gamma + 0.8246 82.46%
Honey bee toxicity - 0.5965 59.65%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9905 99.05%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.42% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.87% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.58% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.97% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 89.78% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.31% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.68% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.56% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.21% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.99% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 86.62% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.10% 97.36%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.56% 94.50%
CHEMBL1871 P10275 Androgen Receptor 85.23% 96.43%
CHEMBL5028 O14672 ADAM10 85.16% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.75% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.50% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 82.64% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.80% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 81.48% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.16% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.93% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.74% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.56% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.05% 92.94%

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 163106407
LOTUS LTS0252195
wikiData Q105304566