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Omphalotin I

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 f5d8c656-72d9-4a45-ab29-763082ab0300
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name [(3R)-3-[(1S,4S,7S,10S,13S,19S,22S,28S,31S,37R,45R)-25-acetyloxy-7-butan-2-yl-31-[(2S)-butan-2-yl]-38,45-dihydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo[34.10.0.037,45.039,44]hexatetraconta-39,41,43-trien-22-yl]butan-2-yl] 3-hydroxy-3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C76H125N13O20/c1-29-43(11)55-66(98)83(24)58(42(9)10)69(101)84(25)57(41(7)8)67(99)79(20)37-51(91)81(22)61(75(18,19)105)71(103)86(27)60(45(13)46(14)108-53(93)36-74(16,17)104)70(102)87(28)72(109-47(15)90)63(95)77-54(39(3)4)65(97)85(26)59(44(12)30-2)68(100)80(21)38-52(92)88-50(64(96)82(23)56(40(5)6)62(94)78-55)35-76(106)48-33-31-32-34-49(48)89(107)73(76)88/h31-34,39-46,50,54-61,72-73,104-107H,29-30,35-38H2,1-28H3,(H,77,95)(H,78,94)/t43?,44-,45-,46?,50-,54-,55-,56-,57-,58-,59-,60-,61+,72?,73+,76+/m0/s1
InChI Key FSRBKEPDLRLHRX-GNDNYEOBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C76H125N13O20
Molecular Weight 1540.90 g/mol
Exact Mass 1539.91638343 g/mol
Topological Polar Surface Area (TPSA) 398.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 21
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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RefChem:168233
1143452-94-1
((3R)-3-((1S,4S,7S,10S,13S,19S,22S,28S,31S,37R,45R)-25-acetyloxy-7-butan-2-yl-31-((2S)-butan-2-yl)-38,45-dihydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo(34.10.0.037,45.039,44)hexatetraconta-39,41,43-trien-22-yl)butan-2-yl) 3-hydroxy-3-methylbutanoate
[(3R)-3-[(1S,4S,7S,10S,13S,19S,22S,28S,31S,37R,45R)-25-acetyloxy-7-butan-2-yl-31-[(2S)-butan-2-yl]-38,45-dihydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo[34.10.0.037,45.039,44]hexatetraconta-39,41,43-trien-22-yl]butan-2-yl] 3-hydroxy-3-methylbutanoate

2D Structure

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2D Structure of Omphalotin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9051 90.51%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Lysosomes 0.5894 58.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8083 80.83%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9392 93.92%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.8442 84.42%
CYP3A4 substrate + 0.7433 74.33%
CYP2C9 substrate - 0.5885 58.85%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.8476 84.76%
CYP2C9 inhibition - 0.6635 66.35%
CYP2C19 inhibition - 0.6608 66.08%
CYP2D6 inhibition - 0.8731 87.31%
CYP1A2 inhibition - 0.8013 80.13%
CYP2C8 inhibition + 0.7842 78.42%
CYP inhibitory promiscuity - 0.8630 86.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5493 54.93%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7635 76.35%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6936 69.36%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5958 59.58%
skin sensitisation - 0.8403 84.03%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6826 68.26%
Acute Oral Toxicity (c) III 0.5795 57.95%
Estrogen receptor binding + 0.6489 64.89%
Androgen receptor binding + 0.7643 76.43%
Thyroid receptor binding + 0.7566 75.66%
Glucocorticoid receptor binding + 0.7957 79.57%
Aromatase binding + 0.7512 75.12%
PPAR gamma + 0.8321 83.21%
Honey bee toxicity - 0.6582 65.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8225 82.25%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.12% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.09% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.15% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.44% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.86% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.85% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 93.19% 97.79%
CHEMBL204 P00734 Thrombin 92.72% 96.01%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 91.81% 93.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.60% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.05% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.49% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.22% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 83.14% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.03% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.02% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.00% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.22% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.76% 93.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.67% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.43% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.53% 95.89%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.26% 92.68%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.11% 90.08%

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 139585944
LOTUS LTS0129765
wikiData Q77495326