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Landomycin W

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 cb3509d3-fff2-481a-a53c-5713789b59f4
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name 8-[(2S,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,11-dihydroxy-3-methylbenzo[a]anthracene-7,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H62O19/c1-19-13-25-7-8-26-41(40(25)28(51)14-19)47(58)42-27(50)9-10-33(43(42)46(26)57)65-37-17-31(54)49(24(6)63-37)68-39-18-34(45(56)22(4)61-39)66-35-12-11-32(20(2)59-35)64-36-16-30(53)48(23(5)62-36)67-38-15-29(52)44(55)21(3)60-38/h7-10,13-14,20-24,29-32,34-39,44-45,48-56H,11-12,15-18H2,1-6H3/t20-,21+,22+,23+,24+,29+,30+,31+,32-,34+,35-,36-,37-,38-,39-,44+,45+,48+,49+/m0/s1
InChI Key OTNJSUYMCMBLIA-LJGUJNJOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H62O19
Molecular Weight 955.00 g/mol
Exact Mass 954.38852974 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 19
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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8-((2S,4R,5S,6R)-5-((2S,4R,5R,6R)-4-((2S,5S,6S)-5-((2S,4R,5S,6R)-5-((2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-1,11-dihydroxy-3-methylbenzo(a)anthracene-7,12-dione
8-[(2S,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,11-dihydroxy-3-methylbenzo[a]anthracene-7,12-dione
RefChem:152242
CHEMBL1668761
CHEBI:70055
Q27138394

2D Structure

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2D Structure of Landomycin W

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8631 86.31%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7680 76.80%
OATP2B1 inhibitior - 0.7279 72.79%
OATP1B1 inhibitior + 0.8725 87.25%
OATP1B3 inhibitior + 0.8394 83.94%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9089 90.89%
P-glycoprotein inhibitior + 0.7355 73.55%
P-glycoprotein substrate + 0.6733 67.33%
CYP3A4 substrate + 0.6886 68.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8429 84.29%
CYP3A4 inhibition - 0.9624 96.24%
CYP2C9 inhibition - 0.9710 97.10%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9633 96.33%
CYP1A2 inhibition - 0.5679 56.79%
CYP2C8 inhibition + 0.5857 58.57%
CYP inhibitory promiscuity - 0.9897 98.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7569 75.69%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis + 0.6246 62.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7095 70.95%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8882 88.82%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6532 65.32%
Acute Oral Toxicity (c) III 0.5088 50.88%
Estrogen receptor binding + 0.8121 81.21%
Androgen receptor binding + 0.7184 71.84%
Thyroid receptor binding + 0.5145 51.45%
Glucocorticoid receptor binding + 0.7597 75.97%
Aromatase binding + 0.6494 64.94%
PPAR gamma + 0.7826 78.26%
Honey bee toxicity - 0.7433 74.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9641 96.41%

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 99.91% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.89% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.72% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.16% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.16% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.71% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.65% 96.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.20% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.03% 99.23%
CHEMBL4208 P20618 Proteasome component C5 91.06% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.87% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.62% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.73% 96.21%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.76% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.93% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.86% 99.15%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.54% 97.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.39% 95.78%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.87% 97.31%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.77% 83.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.43% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.12% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.99% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.56% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.57% 93.03%

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 50993663
LOTUS LTS0020451
wikiData Q27138394