PlantaeDB Logo
Login Sign-up

Melitin

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

Top
Internal ID 91874853-9dee-428d-a2ae-58c0b7de3f54
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C7=CC=C(C=C7)O)O)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C7=CC=C(C=C7)O)O)C)O)O)O)O
InChI InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)37(56-11)62-34-22(44)12(2)57-39(32(34)54)58-15-7-16(42)20-17(8-15)59-33(13-3-5-14(41)6-4-13)35(25(20)47)63-38-31(53)28(50)24(46)19(61-38)10-55-36-29(51)27(49)23(45)18(9-40)60-36/h3-8,11-12,18-19,21-24,26-32,34,36-46,48-54H,9-10H2,1-2H3
InChI Key OVHQWOXKMOVDJP-UHFFFAOYSA-N
Popularity 18 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H50O24
Molecular Weight 902.80 g/mol
Exact Mass 902.26920246 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -5.07
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 11

Synonyms

Top
Melitine
Brucella melitensis M antigen
M Antigen, Brucella Melitensis
M Antigen (brucella melitensis)
81944-31-2
7-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
DTXSID601002332
4H-1-Benzopyran-4-one, 7-((6-deoxy-3-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-3-((6-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-
3-[(6-O-Hexopyranosylhexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-deoxy-3-O-(6-deoxyhexopyranosyl)hexopyranoside

2D Structure

Top
2D Structure of Melitin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5497 54.97%
Caco-2 - 0.8860 88.60%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6766 67.66%
OATP2B1 inhibitior - 0.7191 71.91%
OATP1B1 inhibitior + 0.8985 89.85%
OATP1B3 inhibitior + 0.9600 96.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9103 91.03%
P-glycoprotein inhibitior + 0.6562 65.62%
P-glycoprotein substrate + 0.6045 60.45%
CYP3A4 substrate + 0.6558 65.58%
CYP2C9 substrate - 0.6986 69.86%
CYP2D6 substrate - 0.8617 86.17%
CYP3A4 inhibition - 0.9374 93.74%
CYP2C9 inhibition - 0.9309 93.09%
CYP2C19 inhibition - 0.9265 92.65%
CYP2D6 inhibition - 0.9638 96.38%
CYP1A2 inhibition - 0.8967 89.67%
CYP2C8 inhibition + 0.7741 77.41%
CYP inhibitory promiscuity - 0.6970 69.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7090 70.90%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.8493 84.93%
Skin corrosion - 0.9639 96.39%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8239 82.39%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9309 93.09%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8592 85.92%
Acute Oral Toxicity (c) III 0.6183 61.83%
Estrogen receptor binding + 0.8079 80.79%
Androgen receptor binding + 0.5994 59.94%
Thyroid receptor binding + 0.5528 55.28%
Glucocorticoid receptor binding + 0.5423 54.23%
Aromatase binding + 0.5277 52.77%
PPAR gamma + 0.7389 73.89%
Honey bee toxicity - 0.7143 71.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.8349 83.49%

Targets

Top

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 99.50% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.24% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.38% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.46% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.24% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 93.14% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.06% 95.64%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.80% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.95% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.65% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.05% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.95% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.66% 95.78%
CHEMBL242 Q92731 Estrogen receptor beta 85.02% 98.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.86% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.14% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.87% 97.36%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.60% 94.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.52% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.02% 85.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.03% 95.83%

Plants that contains it

Top
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.
Melilotus albus

Cross-Links

Top
PubChem 5488723
LOTUS LTS0000180
wikiData Q82996475