PlantaeDB Logo
Login Sign-up

Moenomycin H

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 a0665053-94e7-44ed-989f-f3f842e1100b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R)-3-[[(4S)-3-[(4R)-3-acetamido-5-[(4R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H66N5O34P/c1-9-29(76-41-27(62)24(59)25(60)33(79-41)36(65)48-17-12(52)4-5-13(17)53)21(56)18(46-10(2)50)38(73-9)77-30-16(8-71-40-26(61)23(58)20(55)15(6-49)74-40)75-39(19(22(30)57)47-11(3)51)80-34-31(81-43(45)68)28(63)32(35(44)64)78-42(34)82-83(69,70)72-7-14(54)37(66)67/h9,14-16,18-34,38-42,49,52,54-63H,4-8H2,1-3H3,(H2,44,64)(H2,45,68)(H,46,50)(H,47,51)(H,48,65)(H,66,67)(H,69,70)/t9?,14-,15?,16?,18?,19?,20?,21-,22-,23?,24?,25-,26?,27?,28?,29?,30?,31+,32?,33?,34?,38?,39?,40?,41-,42?/m1/s1
InChI Key AYPBINFDHGMDSL-JHNAURKQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H66N5O34P
Molecular Weight 1228.00 g/mol
Exact Mass 1227.3326812 g/mol
Topological Polar Surface Area (TPSA) 619.00 Ų
XlogP -11.30
Atomic LogP (AlogP) -11.17
H-Bond Acceptor 32
H-Bond Donor 19
Rotatable Bonds 22

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Moenomycin H

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9341 93.41%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6135 61.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8125 81.25%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8512 85.12%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate + 0.7588 75.88%
CYP3A4 substrate + 0.7313 73.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8606 86.06%
CYP3A4 inhibition - 0.6179 61.79%
CYP2C9 inhibition - 0.8031 80.31%
CYP2C19 inhibition - 0.7561 75.61%
CYP2D6 inhibition - 0.8855 88.55%
CYP1A2 inhibition - 0.8060 80.60%
CYP2C8 inhibition + 0.7289 72.89%
CYP inhibitory promiscuity - 0.8803 88.03%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4989 49.89%
Eye corrosion - 0.9780 97.80%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7691 76.91%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis - 0.5108 51.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7253 72.53%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6203 62.03%
skin sensitisation - 0.8386 83.86%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6233 62.33%
Acute Oral Toxicity (c) III 0.5551 55.51%
Estrogen receptor binding + 0.7419 74.19%
Androgen receptor binding + 0.6948 69.48%
Thyroid receptor binding + 0.6277 62.77%
Glucocorticoid receptor binding + 0.7392 73.92%
Aromatase binding + 0.5880 58.80%
PPAR gamma + 0.7844 78.44%
Honey bee toxicity - 0.6046 60.46%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.4794 47.94%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.63% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 95.94% 87.67%
CHEMBL2581 P07339 Cathepsin D 94.70% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.19% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.87% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.26% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.26% 96.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.84% 81.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.75% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.58% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 87.73% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.37% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 86.68% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.20% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.21% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.04% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.92% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.57% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.06% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.42% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.60% 89.50%
CHEMBL5028 O14672 ADAM10 81.52% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.18% 86.33%

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.
There are no matching plants.

Cross-Links

Top
PubChem 139584542
LOTUS LTS0110639
wikiData Q77371120