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Omphalotin C

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 7fbfb483-7207-47a2-866e-51f3cbc743e3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-[25-acetyloxy-7,31-di(butan-2-yl)-45-hydroxy-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/C76H125N13O19/c1-29-43(11)55-66(98)84(24)58(42(9)10)69(101)85(25)57(41(7)8)67(99)80(20)37-51(91)82(22)61(75(18,19)105)71(103)87(27)60(45(13)46(14)107-53(93)36-74(16,17)104)70(102)88(28)72(108-47(15)90)63(95)78-54(39(3)4)65(97)86(26)59(44(12)30-2)68(100)81(21)38-52(92)89-50(64(96)83(23)56(40(5)6)62(94)79-55)35-76(106)48-33-31-32-34-49(48)77-73(76)89/h31-34,39-46,50,54-61,72-73,77,104-106H,29-30,35-38H2,1-28H3,(H,78,95)(H,79,94)
InChI Key NYCXYCGYQNIQSJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C76H125N13O19
Molecular Weight 1524.90 g/mol
Exact Mass 1523.92146881 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 20
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Omphalotin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8639 86.39%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.6308 63.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior + 0.9148 91.48%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9601 96.01%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.8367 83.67%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 0.5873 58.73%
CYP2D6 substrate - 0.8380 83.80%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.7541 75.41%
CYP2C19 inhibition - 0.7658 76.58%
CYP2D6 inhibition - 0.8864 88.64%
CYP1A2 inhibition - 0.8028 80.28%
CYP2C8 inhibition + 0.7682 76.82%
CYP inhibitory promiscuity - 0.9200 92.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6986 69.86%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6083 60.83%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.4597 45.97%
Acute Oral Toxicity (c) III 0.6004 60.04%
Estrogen receptor binding + 0.6614 66.14%
Androgen receptor binding + 0.7676 76.76%
Thyroid receptor binding + 0.7478 74.78%
Glucocorticoid receptor binding + 0.7950 79.50%
Aromatase binding + 0.7404 74.04%
PPAR gamma + 0.8248 82.48%
Honey bee toxicity - 0.6653 66.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7738 77.38%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.63% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.93% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.91% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL204 P00734 Thrombin 96.64% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.75% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.09% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.73% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 93.56% 97.79%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 92.96% 93.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.45% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.15% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.83% 94.75%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 88.39% 92.68%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.10% 94.66%
CHEMBL4208 P20618 Proteasome component C5 87.72% 90.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.73% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 84.76% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.38% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.89% 89.00%
CHEMBL5028 O14672 ADAM10 83.82% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.75% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.47% 99.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.71% 97.28%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.57% 96.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.53% 93.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.15% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.48% 97.14%

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 22954533
LOTUS LTS0107533
wikiData Q77421478