4'-O-Acetylmananthoside B

Details

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Internal ID 80b8dfb5-c46a-4c7c-a5d3-adc02a94d49a
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name [(2R,3S,4R,5R,6S)-4-acetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-hydroxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] acetate
SMILES (Canonical) CC(=O)OC1C(OC(C(C1OC(=O)C)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)COC7C(C(C(CO7)O)O)O
SMILES (Isomeric) CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O
InChI InChI=1S/C36H38O18/c1-14(37)51-32-25(12-48-35-29(41)28(40)20(39)11-47-35)53-36(30(42)33(32)52-15(2)38)54-31-18-9-23(45-4)22(44-3)8-17(18)26(27-19(31)10-46-34(27)43)16-5-6-21-24(7-16)50-13-49-21/h5-9,20,25,28-30,32-33,35-36,39-42H,10-13H2,1-4H3/t20-,25+,28-,29+,30+,32-,33+,35-,36-/m0/s1
InChI Key ZLISWFCCPJPGDP-HKXJKNJGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H38O18
Molecular Weight 758.70 g/mol
Exact Mass 758.20581436 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.71
H-Bond Acceptor 18
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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4'-O-ACETYLMANANTHOSIDE B

2D Structure

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2D Structure of 4'-O-Acetylmananthoside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6464 64.64%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6193 61.93%
OATP2B1 inhibitior + 0.5595 55.95%
OATP1B1 inhibitior + 0.8758 87.58%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9662 96.62%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate + 0.5487 54.87%
CYP3A4 substrate + 0.7023 70.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.7014 70.14%
CYP2C9 inhibition - 0.8466 84.66%
CYP2C19 inhibition - 0.8255 82.55%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition - 0.9158 91.58%
CYP2C8 inhibition + 0.6773 67.73%
CYP inhibitory promiscuity - 0.7700 77.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6029 60.29%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9237 92.37%
Skin irritation - 0.8371 83.71%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7669 76.69%
Micronuclear + 0.6574 65.74%
Hepatotoxicity - 0.5266 52.66%
skin sensitisation - 0.8705 87.05%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8471 84.71%
Acute Oral Toxicity (c) III 0.7029 70.29%
Estrogen receptor binding + 0.8489 84.89%
Androgen receptor binding + 0.6526 65.26%
Thyroid receptor binding + 0.5319 53.19%
Glucocorticoid receptor binding + 0.7227 72.27%
Aromatase binding + 0.5540 55.40%
PPAR gamma + 0.7112 71.12%
Honey bee toxicity - 0.6896 68.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6349 63.49%
Fish aquatic toxicity + 0.9131 91.31%

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 99.51% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.87% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.35% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.09% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.61% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.56% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.39% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 96.09% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.79% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.53% 94.00%
CHEMBL2535 P11166 Glucose transporter 89.92% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.80% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 88.73% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.44% 96.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 85.95% 80.96%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.97% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.85% 99.17%
CHEMBL4208 P20618 Proteasome component C5 84.46% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.22% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.99% 89.62%
CHEMBL5028 O14672 ADAM10 82.57% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.86% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.16% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 80.84% 94.73%

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.
Justicia patentiflora

Cross-Links

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PubChem 11158514
LOTUS LTS0110259
wikiData Q105378909