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Menisporopsin B

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 cdf84b65-268c-41b2-a124-427d276a2ea8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(2R)-4-[(2R)-1-[2-[(2R)-1-[(3S)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]propan-2-yl]oxycarbonyl-3,5-dihydroxyphenyl]propan-2-yl]oxy-4-oxobutan-2-yl] 2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]benzoate
SMILES (Canonical) CC(CC1CC2=C(C(=CC(=C2)O)O)C(=O)O1)OC(=O)C3=C(C=C(C=C3O)O)CC(C)OC(=O)CC(C)OC(=O)C4=C(C=C(C=C4O)O)CC(C)OC(=O)CC(C)O
SMILES (Isomeric) C[C@H](C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O1)OC(=O)C3=C(C=C(C=C3O)O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C4=C(C=C(C=C4O)O)C[C@@H](C)OC(=O)C[C@@H](C)O
InChI InChI=1S/C40H46O17/c1-18(41)6-33(48)53-19(2)7-23-11-26(42)16-31(46)36(23)39(51)56-22(5)10-34(49)54-20(3)8-24-12-27(43)15-30(45)35(24)38(50)55-21(4)9-29-14-25-13-28(44)17-32(47)37(25)40(52)57-29/h11-13,15-22,29,41-47H,6-10,14H2,1-5H3/t18-,19-,20-,21-,22-,29-/m1/s1
InChI Key JDTUPPAULMBPOK-WAFDTGOSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H46O17
Molecular Weight 798.80 g/mol
Exact Mass 798.27349999 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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[(2R)-4-[(2R)-1-[2-[(2R)-1-[(3S)-6,8-Dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]propan-2-yl]oxycarbonyl-3,5-dihydroxyphenyl]propan-2-yl]oxy-4-oxobutan-2-yl] 2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]benzoate
((2R)-4-((2R)-1-(2-((2R)-1-((3S)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propan-2-yl)oxycarbonyl-3,5-dihydroxyphenyl)propan-2-yl)oxy-4-oxobutan-2-yl) 2,4-dihydroxy-6-((2R)-2-((3R)-3-hydroxybutanoyl)oxypropyl)benzoate
RefChem:156486
CHEBI:198500

2D Structure

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2D Structure of Menisporopsin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7869 78.69%
Caco-2 - 0.8481 84.81%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6385 63.85%
OATP2B1 inhibitior + 0.5734 57.34%
OATP1B1 inhibitior + 0.8349 83.49%
OATP1B3 inhibitior + 0.8832 88.32%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9535 95.35%
P-glycoprotein inhibitior + 0.7694 76.94%
P-glycoprotein substrate - 0.5630 56.30%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate + 0.6173 61.73%
CYP2D6 substrate - 0.8559 85.59%
CYP3A4 inhibition - 0.7337 73.37%
CYP2C9 inhibition - 0.7925 79.25%
CYP2C19 inhibition - 0.9000 90.00%
CYP2D6 inhibition - 0.8889 88.89%
CYP1A2 inhibition - 0.5868 58.68%
CYP2C8 inhibition + 0.6455 64.55%
CYP inhibitory promiscuity - 0.8001 80.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6930 69.30%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.8113 81.13%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7641 76.41%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6370 63.70%
skin sensitisation - 0.9100 91.00%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.7667 76.67%
Acute Oral Toxicity (c) I 0.5771 57.71%
Estrogen receptor binding + 0.7881 78.81%
Androgen receptor binding + 0.7595 75.95%
Thyroid receptor binding - 0.4882 48.82%
Glucocorticoid receptor binding + 0.7320 73.20%
Aromatase binding + 0.6356 63.56%
PPAR gamma + 0.6885 68.85%
Honey bee toxicity - 0.7032 70.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9822 98.22%

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
CHEMBL2581 P07339 Cathepsin D 98.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.60% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.19% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.56% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.99% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.97% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.94% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.83% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.38% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.30% 89.00%
CHEMBL2535 P11166 Glucose transporter 88.91% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.71% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.40% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.58% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.45% 97.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.43% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.94% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.47% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.36% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.76% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.54% 91.07%
CHEMBL4208 P20618 Proteasome component C5 81.31% 90.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.24% 96.12%

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 24770410
LOTUS LTS0034384
wikiData Q75059985