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Langkocycline A1

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 c757dfe1-eb1f-4809-a430-c4570939fc08
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
IUPAC Name (3R,4aR,12bS)-12b-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4a,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical) CC1C(CCC(O1)OC23C(=O)CC(CC2(C=CC4=C3C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C)O)OC6CC(C(C(O6)C)O)O
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C)O)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O
InChI InChI=1S/C31H36O12/c1-14-20(42-23-11-19(33)26(35)15(2)41-23)7-8-22(40-14)43-31-21(34)12-29(3,38)13-30(31,39)10-9-17-25(31)28(37)16-5-4-6-18(32)24(16)27(17)36/h4-6,9-10,14-15,19-20,22-23,26,32-33,35,38-39H,7-8,11-13H2,1-3H3/t14-,15+,19+,20-,22-,23-,26+,29-,30-,31-/m0/s1
InChI Key UKEUSFCSLQPUQI-BKYHCZRISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H36O12
Molecular Weight 600.60 g/mol
Exact Mass 600.22067658 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.00
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Langkocycline A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9159 91.59%
Caco-2 - 0.8541 85.41%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6603 66.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8839 88.39%
OATP1B3 inhibitior - 0.2553 25.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.9465 94.65%
P-glycoprotein inhibitior + 0.6454 64.54%
P-glycoprotein substrate + 0.6966 69.66%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.8874 88.74%
CYP2C9 inhibition - 0.8502 85.02%
CYP2C19 inhibition - 0.8609 86.09%
CYP2D6 inhibition - 0.9051 90.51%
CYP1A2 inhibition - 0.6782 67.82%
CYP2C8 inhibition - 0.5673 56.73%
CYP inhibitory promiscuity - 0.9458 94.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5812 58.12%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9300 93.00%
Skin irritation - 0.6014 60.14%
Skin corrosion - 0.9147 91.47%
Ames mutagenesis + 0.6846 68.46%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5675 56.75%
skin sensitisation - 0.8302 83.02%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7269 72.69%
Acute Oral Toxicity (c) II 0.3042 30.42%
Estrogen receptor binding + 0.8343 83.43%
Androgen receptor binding + 0.7246 72.46%
Thyroid receptor binding - 0.4900 49.00%
Glucocorticoid receptor binding + 0.7764 77.64%
Aromatase binding + 0.7685 76.85%
PPAR gamma + 0.7356 73.56%
Honey bee toxicity - 0.7934 79.34%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9881 98.81%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.73% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.55% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.09% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.54% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.22% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.83% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.83% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.47% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.53% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.32% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.82% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.30% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 89.24% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.88% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.30% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 87.94% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.78% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.59% 97.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.79% 85.14%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.76% 96.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.97% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.24% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.95% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.51% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.15% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.38% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.31% 83.00%

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 72708175
LOTUS LTS0051584
wikiData Q77515225