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Landomycin T

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 2cf431f3-792a-4634-8aad-e0f72f03b12f
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name 1-hydroxy-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=CC=CC8=C7C(=O)C9=C(C8=O)C1=C(C=C9)C=C(C=C1O)C)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=CC=CC8=C7C(=O)C9=C(C8=O)C1=C(C=C9)C=C(C=C1O)C)C)C)O
InChI InChI=1S/C55H72O20/c1-23-17-30-11-12-32-49(47(30)34(57)18-23)53(63)31-9-8-10-38(48(31)52(32)62)71-44-20-36(59)55(29(7)69-44)75-46-22-40(51(61)27(5)67-46)73-42-16-14-37(25(3)65-42)70-43-19-35(58)54(28(6)68-43)74-45-21-39(50(60)26(4)66-45)72-41-15-13-33(56)24(2)64-41/h8-12,17-18,24-29,33,35-37,39-46,50-51,54-61H,13-16,19-22H2,1-7H3/t24-,25-,26+,27+,28+,29+,33-,35+,36+,37-,39+,40+,41-,42-,43-,44-,45-,46-,50+,51+,54+,55+/m0/s1
InChI Key JRNYSTBRLOBYJT-BAFVABHDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C55H72O20
Molecular Weight 1053.10 g/mol
Exact Mass 1052.46169468 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 20
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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1-hydroxy-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
1-hydroxy-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
RefChem:152239
CHEMBL1668763
CHEBI:70057
Q27138396

2D Structure

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2D Structure of Landomycin T

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 - 0.8641 86.41%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7717 77.17%
OATP2B1 inhibitior - 0.8647 86.47%
OATP1B1 inhibitior + 0.8706 87.06%
OATP1B3 inhibitior - 0.2335 23.35%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9342 93.42%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.6937 69.37%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8068 80.68%
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 + 0.6378 63.78%
CYP inhibitory promiscuity - 0.9787 97.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6875 68.75%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis + 0.5746 57.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7096 70.96%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5925 59.25%
skin sensitisation - 0.9000 90.00%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.4537 45.37%
Acute Oral Toxicity (c) III 0.5136 51.36%
Estrogen receptor binding + 0.8406 84.06%
Androgen receptor binding + 0.7183 71.83%
Thyroid receptor binding + 0.5677 56.77%
Glucocorticoid receptor binding + 0.7960 79.60%
Aromatase binding + 0.6572 65.72%
PPAR gamma + 0.8145 81.45%
Honey bee toxicity - 0.7549 75.49%
Biodegradation - 0.7500 75.00%
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 99.61% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.39% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.07% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.83% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.06% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.42% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.59% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.23% 96.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.37% 93.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.35% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.90% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.72% 83.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.29% 96.67%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.86% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.75% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.48% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.06% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.77% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.35% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.07% 96.00%
CHEMBL4302 P08183 P-glycoprotein 1 84.66% 92.98%
CHEMBL3401 O75469 Pregnane X receptor 84.20% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.60% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.50% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.00% 92.94%
CHEMBL4208 P20618 Proteasome component C5 82.72% 90.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.15% 97.33%
CHEMBL4530 P00488 Coagulation factor XIII 81.56% 96.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.41% 96.39%
CHEMBL2056 P21728 Dopamine D1 receptor 80.09% 91.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.03% 95.93%

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 50993664
LOTUS LTS0124724
wikiData Q27138396