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Omphalotin A

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 ea0531e9-552f-4602-9181-54b0448beecc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12S,15S,21S,24S,30S,33S)-9,21,30-tris[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)/t43-,44-,45-,49-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
InChI Key RPRXGEAIZUOLRT-SNXGSGAFSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C69H115N13O12
Molecular Weight 1318.70 g/mol
Exact Mass 1317.87881615 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 3.93
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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CHEMBL4212984

2D Structure

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2D Structure of Omphalotin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9762 97.62%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4999 49.99%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8351 83.51%
OATP1B3 inhibitior + 0.9138 91.38%
MATE1 inhibitior - 0.7668 76.68%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9512 95.12%
P-glycoprotein inhibitior + 0.7465 74.65%
P-glycoprotein substrate + 0.7538 75.38%
CYP3A4 substrate + 0.7001 70.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8112 81.12%
CYP3A4 inhibition - 0.9024 90.24%
CYP2C9 inhibition - 0.8378 83.78%
CYP2C19 inhibition - 0.7949 79.49%
CYP2D6 inhibition - 0.9172 91.72%
CYP1A2 inhibition - 0.8524 85.24%
CYP2C8 inhibition + 0.4849 48.49%
CYP inhibitory promiscuity - 0.9236 92.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6415 64.15%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.7773 77.73%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6578 65.78%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8953 89.53%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6713 67.13%
Acute Oral Toxicity (c) III 0.6461 64.61%
Estrogen receptor binding + 0.7935 79.35%
Androgen receptor binding + 0.7259 72.59%
Thyroid receptor binding + 0.6565 65.65%
Glucocorticoid receptor binding + 0.7307 73.07%
Aromatase binding + 0.6686 66.86%
PPAR gamma + 0.8136 81.36%
Honey bee toxicity - 0.7531 75.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7954 79.54%

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 99.52% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.63% 96.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.08% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.62% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.33% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 95.81% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.52% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.14% 90.08%
CHEMBL321 P14780 Matrix metalloproteinase 9 94.79% 92.12%
CHEMBL1949 P62937 Cyclophilin A 94.43% 98.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.50% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 92.95% 94.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.20% 97.64%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.46% 93.99%
CHEMBL2996 Q05655 Protein kinase C delta 90.32% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.73% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.85% 94.66%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.54% 92.62%
CHEMBL3869 P50281 Matrix metalloproteinase 14 86.81% 93.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.92% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.83% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.69% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.43% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.69% 95.83%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.17% 92.67%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.82% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.30% 93.40%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.73% 92.68%
CHEMBL3401 O75469 Pregnane X receptor 81.69% 94.73%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.53% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.51% 89.62%
CHEMBL3524 P56524 Histone deacetylase 4 80.64% 92.97%

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 10820275
LOTUS LTS0255596
wikiData Q105243003