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Bergofungin 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 c9fa53a3-af29-4a66-8dc5-a99e56dd01c2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C72H118N16O19/c1-37(2)29-46(77-50(94)33-74-57(99)51(38(3)4)79-60(102)67(10,11)84-63(105)70(16,17)85-61(103)69(14,15)83-58(100)52(39(5)6)75-40(7)90)54(96)80-68(12,13)62(104)86-72(20,21)65(107)87-34-43(91)31-47(87)55(97)78-45(27-28-49(73)93)53(95)81-71(18,19)64(106)88-35-44(92)32-48(88)56(98)82-66(8,9)59(101)76-42(36-89)30-41-25-23-22-24-26-41/h22-26,37-39,42-48,51-52,89,91-92H,27-36H2,1-21H3,(H2,73,93)(H,74,99)(H,75,90)(H,76,101)(H,77,94)(H,78,97)(H,79,102)(H,80,96)(H,81,95)(H,82,98)(H,83,100)(H,84,105)(H,85,103)(H,86,104)
InChI Key AEIHZHIUHVEFKY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C72H118N16O19
Molecular Weight 1511.80 g/mol
Exact Mass 1510.87591560 g/mol
Topological Polar Surface Area (TPSA) 523.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -3.41
H-Bond Acceptor 19
H-Bond Donor 17
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bergofungin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7895 78.95%
Caco-2 - 0.8612 86.12%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4965 49.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8490 84.90%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9614 96.14%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8746 87.46%
CYP3A4 substrate + 0.7364 73.64%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8176 81.76%
CYP3A4 inhibition - 0.5081 50.81%
CYP2C9 inhibition - 0.8749 87.49%
CYP2C19 inhibition - 0.7911 79.11%
CYP2D6 inhibition - 0.8592 85.92%
CYP1A2 inhibition - 0.9553 95.53%
CYP2C8 inhibition + 0.6275 62.75%
CYP inhibitory promiscuity - 0.9664 96.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7810 78.10%
Skin corrosion - 0.9049 90.49%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7204 72.04%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5407 54.07%
skin sensitisation - 0.8782 87.82%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8021 80.21%
Acute Oral Toxicity (c) III 0.6431 64.31%
Estrogen receptor binding - 0.5208 52.08%
Androgen receptor binding + 0.7559 75.59%
Thyroid receptor binding + 0.7396 73.96%
Glucocorticoid receptor binding + 0.8144 81.44%
Aromatase binding + 0.7922 79.22%
PPAR gamma + 0.7841 78.41%
Honey bee toxicity - 0.7546 75.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.4638 46.38%

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
CHEMBL2581 P07339 Cathepsin D 99.94% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.35% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.43% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.65% 82.69%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.82% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.80% 97.14%
CHEMBL220 P22303 Acetylcholinesterase 95.76% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.84% 97.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.54% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.63% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 93.07% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.45% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.48% 97.09%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 90.41% 96.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.36% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.31% 93.56%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 89.97% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.55% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 89.20% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.66% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.24% 95.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 86.08% 100.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.65% 96.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.64% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.42% 97.64%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.95% 98.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.68% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.44% 95.89%
CHEMBL5028 O14672 ADAM10 84.29% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.09% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.00% 96.95%
CHEMBL2535 P11166 Glucose transporter 83.74% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.70% 90.71%
CHEMBL3891 P07384 Calpain 1 83.65% 93.04%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 83.51% 81.29%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.97% 89.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.19% 88.42%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.86% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.58% 89.50%
CHEMBL4801 P29466 Caspase-1 80.46% 96.85%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.44% 92.80%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85279626
LOTUS LTS0205510
wikiData Q75059499