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Landomycin U

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 1e16e34b-c402-44ff-ab64-e1af0de43e41
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name 1,11-dihydroxy-8-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methylbenzo[a]anthracene-7,12-dione
SMILES (Canonical) CC1C(CCC(O1)OC2CC(OC(C2O)C)OC3C(OC(CC3O)OC4CCC(OC4C)OC5CC(OC(C5O)C)OC6C(OC(CC6O)OC7=C8C(=C(C=C7)O)C(=O)C9=C(C8=O)C=CC1=C9C(=CC(=C1)C)O)C)C)O
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)O[C@@H]3[C@H](O[C@H](C[C@H]3O)O[C@H]4CC[C@@H](O[C@H]4C)O[C@@H]5C[C@@H](O[C@@H]([C@H]5O)C)O[C@@H]6[C@H](O[C@H](C[C@H]6O)OC7=C8C(=C(C=C7)O)C(=O)C9=C(C8=O)C=CC1=C9C(=CC(=C1)C)O)C)C)O
InChI InChI=1S/C55H72O21/c1-22-16-29-8-9-30-47(46(29)33(58)17-22)53(64)48-32(57)10-12-37(49(48)52(30)63)72-43-19-35(60)55(28(7)70-43)76-45-21-39(51(62)26(5)68-45)74-41-15-13-36(24(3)66-41)71-42-18-34(59)54(27(6)69-42)75-44-20-38(50(61)25(4)67-44)73-40-14-11-31(56)23(2)65-40/h8-10,12,16-17,23-28,31,34-36,38-45,50-51,54-62H,11,13-15,18-21H2,1-7H3/t23-,24-,25+,26+,27+,28+,31-,34+,35+,36-,38+,39+,40-,41-,42-,43-,44-,45-,50+,51+,54+,55+/m0/s1
InChI Key YRKOZTVIWRDMRF-NPDOFNKVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C55H72O21
Molecular Weight 1069.10 g/mol
Exact Mass 1068.45660930 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.03
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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CHEBI:70058
CHEMBL1668764
Q27138397

2D Structure

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2D Structure of Landomycin U

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9264 92.64%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7717 77.17%
OATP2B1 inhibitior - 0.7313 73.13%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior - 0.2335 23.35%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9136 91.36%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.6839 68.39%
CYP3A4 substrate + 0.6912 69.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8384 83.84%
CYP3A4 inhibition - 0.9595 95.95%
CYP2C9 inhibition - 0.9625 96.25%
CYP2C19 inhibition - 0.9407 94.07%
CYP2D6 inhibition - 0.9586 95.86%
CYP1A2 inhibition - 0.5264 52.64%
CYP2C8 inhibition + 0.6511 65.11%
CYP inhibitory promiscuity - 0.9787 97.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6875 68.75%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis + 0.6146 61.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7229 72.29%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.9000 90.00%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6183 61.83%
Acute Oral Toxicity (c) III 0.5136 51.36%
Estrogen receptor binding + 0.8371 83.71%
Androgen receptor binding + 0.7357 73.57%
Thyroid receptor binding + 0.5580 55.80%
Glucocorticoid receptor binding + 0.7860 78.60%
Aromatase binding + 0.6605 66.05%
PPAR gamma + 0.8104 81.04%
Honey bee toxicity - 0.7452 74.52%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9586 95.86%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.87% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.51% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.86% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.40% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.24% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.78% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.15% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.81% 97.09%
CHEMBL4208 P20618 Proteasome component C5 91.64% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.34% 96.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.14% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.86% 96.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.88% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.62% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.35% 90.71%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.11% 97.31%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.59% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.08% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 86.65% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.30% 95.78%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.77% 83.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.50% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.25% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.12% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.74% 97.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.33% 96.00%

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 50993744
LOTUS LTS0059340
wikiData Q27138397