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Fuscachelin B

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 dbed24a4-988e-4dc9-9513-b4673cf34ebc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(2S)-2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H61N15O17/c43-41(44)47-13-3-8-23(55-35(67)21-6-1-11-27(59)33(21)65)37(69)51-16-29(61)49-18-31(63)53-25(40(72)73)10-5-15-57(74)39(71)26(20-58)54-32(64)19-50-30(62)17-52-38(70)24(9-4-14-48-42(45)46)56-36(68)22-7-2-12-28(60)34(22)66/h1-2,6-7,11-12,23-26,58-60,65-66,74H,3-5,8-10,13-20H2,(H,49,61)(H,50,62)(H,51,69)(H,52,70)(H,53,63)(H,54,64)(H,55,67)(H,56,68)(H,72,73)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1
InChI Key RCJSTCNOAKCESX-XPGKHFPBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H61N15O17
Molecular Weight 1048.00 g/mol
Exact Mass 1047.43698554 g/mol
Topological Polar Surface Area (TPSA) 541.00 Ų
XlogP -4.90
Atomic LogP (AlogP) -6.98
H-Bond Acceptor 18
H-Bond Donor 19
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Fuscachelin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5999 59.99%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7315 73.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8550 85.50%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.7663 76.63%
CYP3A4 substrate + 0.6559 65.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8521 85.21%
CYP3A4 inhibition - 0.7152 71.52%
CYP2C9 inhibition - 0.8188 81.88%
CYP2C19 inhibition - 0.7696 76.96%
CYP2D6 inhibition - 0.8709 87.09%
CYP1A2 inhibition - 0.7697 76.97%
CYP2C8 inhibition + 0.4701 47.01%
CYP inhibitory promiscuity - 0.9471 94.71%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5638 56.38%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7511 75.11%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3846 38.46%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6864 68.64%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7733 77.33%
Acute Oral Toxicity (c) III 0.5947 59.47%
Estrogen receptor binding + 0.7296 72.96%
Androgen receptor binding + 0.7396 73.96%
Thyroid receptor binding + 0.5907 59.07%
Glucocorticoid receptor binding + 0.5714 57.14%
Aromatase binding + 0.6614 66.14%
PPAR gamma + 0.7011 70.11%
Honey bee toxicity - 0.8576 85.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.8064 80.64%

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 99.14% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 96.84% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.04% 99.17%
CHEMBL236 P41143 Delta opioid receptor 94.04% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.01% 93.56%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 93.22% 82.86%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.95% 96.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.75% 94.45%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 92.24% 89.33%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 91.66% 97.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.44% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 91.04% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.22% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.08% 95.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.99% 93.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.01% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.38% 99.15%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 85.50% 92.80%
CHEMBL3401 O75469 Pregnane X receptor 85.44% 94.73%
CHEMBL3891 P07384 Calpain 1 84.82% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.51% 90.71%
CHEMBL2535 P11166 Glucose transporter 84.05% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 83.88% 100.00%
CHEMBL204 P00734 Thrombin 80.52% 96.01%
CHEMBL5028 O14672 ADAM10 80.00% 97.50%

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 60166556
LOTUS LTS0025378
wikiData Q105233720