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Norlyngbyastatin 2

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 e1fdbc8a-cd34-4408-a7c2-9893dd0e811b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,12S,15S,18S,23E,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H92N6O13/c1-17-34(7)48-52(68)59(15)46(32(3)4)51(67)56(12)42(31-72-16)50(66)60-28-20-23-40(60)49(65)58(14)47(33(5)6)53(69)61-29-21-24-41(61)55(71)74-39(18-2)22-19-25-43(62)37(10)54(70)73-38(11)35(8)26-27-36(9)44(63)30-45(64)57(48)13/h27,32-35,37-43,46-48,62H,17-26,28-31H2,1-16H3/b36-27+/t34-,35-,37+,38+,39+,40-,41-,42-,43+,46-,47-,48-/m0/s1
InChI Key RLWWDHNEFWYSBR-HFYTXMBXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H92N6O13
Molecular Weight 1045.40 g/mol
Exact Mass 1044.67223701 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 4.65
H-Bond Acceptor 13
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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CHEMBL442608
DTXSID101333835

2D Structure

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2D Structure of Norlyngbyastatin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9166 91.66%
Caco-2 - 0.8518 85.18%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4582 45.82%
OATP2B1 inhibitior - 0.7242 72.42%
OATP1B1 inhibitior + 0.8277 82.77%
OATP1B3 inhibitior + 0.9121 91.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9580 95.80%
P-glycoprotein inhibitior + 0.7565 75.65%
P-glycoprotein substrate + 0.7634 76.34%
CYP3A4 substrate + 0.7134 71.34%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8869 88.69%
CYP3A4 inhibition - 0.8916 89.16%
CYP2C9 inhibition - 0.9203 92.03%
CYP2C19 inhibition - 0.8898 88.98%
CYP2D6 inhibition - 0.9334 93.34%
CYP1A2 inhibition - 0.8653 86.53%
CYP2C8 inhibition + 0.6449 64.49%
CYP inhibitory promiscuity - 0.9829 98.29%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Danger 0.4218 42.18%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7893 78.93%
Skin corrosion - 0.9092 90.92%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6790 67.90%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7958 79.58%
skin sensitisation - 0.8757 87.57%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5766 57.66%
Acute Oral Toxicity (c) III 0.6791 67.91%
Estrogen receptor binding + 0.8177 81.77%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.6183 61.83%
Glucocorticoid receptor binding + 0.7830 78.30%
Aromatase binding + 0.6452 64.52%
PPAR gamma + 0.7890 78.90%
Honey bee toxicity - 0.6695 66.95%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7913 79.13%

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
CHEMBL2581 P07339 Cathepsin D 99.39% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.44% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.01% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.03% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.92% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 93.67% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.66% 95.89%
CHEMBL4208 P20618 Proteasome component C5 91.44% 90.00%
CHEMBL1871 P10275 Androgen Receptor 91.12% 96.43%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.95% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.40% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.08% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.94% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.86% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.96% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.44% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.79% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.69% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 84.28% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.89% 96.47%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.05% 93.65%
CHEMBL3401 O75469 Pregnane X receptor 82.86% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.38% 93.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.96% 97.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.88% 97.14%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.29% 86.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.81% 89.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.72% 98.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.07% 94.00%

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 10486261
LOTUS LTS0059498
wikiData Q105240572