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Landomycin F

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 9137b7c8-514b-449e-b831-d5e8b6a4556a
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (6R)-8-[(2S,4R,5S,6R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6-dihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H34O11/c1-12-7-15-9-18(33)26-27(24(15)17(32)8-12)29(37)16-5-4-6-21(25(16)30(26)38)41-22-11-20(35)31(14(3)40-22)42-23-10-19(34)28(36)13(2)39-23/h4-8,13-14,18-20,22-23,28,31-36H,9-11H2,1-3H3/t13-,14-,18-,19-,20-,22+,23+,28-,31-/m1/s1
InChI Key KTMJFKJPTSMGCD-VDMXRCJISA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C31H34O11
Molecular Weight 582.60 g/mol
Exact Mass 582.21011190 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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RefChem:152231
(6R)-8-((2S,4R,5S,6R)-5-((2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-1,6-dihydroxy-3-methyl-5,6-dihydrobenzo(a)anthracene-7,12-dione
CHEMBL1668767
CHEBI:70061
Q27138400

2D Structure

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2D Structure of Landomycin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8990 89.90%
Caco-2 - 0.8413 84.13%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6573 65.73%
OATP2B1 inhibitior - 0.7218 72.18%
OATP1B1 inhibitior + 0.8875 88.75%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7554 75.54%
P-glycoprotein inhibitior - 0.4686 46.86%
P-glycoprotein substrate + 0.5858 58.58%
CYP3A4 substrate + 0.6791 67.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8499 84.99%
CYP3A4 inhibition - 0.8918 89.18%
CYP2C9 inhibition - 0.6705 67.05%
CYP2C19 inhibition - 0.8222 82.22%
CYP2D6 inhibition - 0.8627 86.27%
CYP1A2 inhibition - 0.7659 76.59%
CYP2C8 inhibition - 0.6348 63.48%
CYP inhibitory promiscuity - 0.8838 88.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4634 46.34%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9323 93.23%
Skin irritation - 0.7221 72.21%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5219 52.19%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8019 80.19%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5869 58.69%
Acute Oral Toxicity (c) III 0.3366 33.66%
Estrogen receptor binding + 0.8357 83.57%
Androgen receptor binding + 0.6372 63.72%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6810 68.10%
Aromatase binding + 0.6006 60.06%
PPAR gamma + 0.7477 74.77%
Honey bee toxicity - 0.7344 73.44%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9815 98.15%

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 99.17% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.63% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.05% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.46% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.99% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.77% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.20% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.98% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.60% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.60% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.79% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 89.67% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.10% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.08% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.89% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.43% 96.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.34% 97.21%
CHEMBL2535 P11166 Glucose transporter 87.22% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.56% 93.03%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.85% 83.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.16% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.42% 96.21%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.36% 94.03%
CHEMBL340 P08684 Cytochrome P450 3A4 82.04% 91.19%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.07% 96.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.53% 97.14%
CHEMBL4208 P20618 Proteasome component C5 80.02% 90.00%

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 53322219
LOTUS LTS0117150
wikiData Q105154530