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Fuscachelin 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 21ee6f34-11cc-4c71-a816-88795ddbc8f1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[(2R)-1-[[2-[[2-[[(2S)-1-amino-5-[[(2S)-2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3-dihydroxybenzamide
SMILES (Canonical) C1=CC(=C(C(=C1)O)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NC(CCCN(C(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C2=C(C(=CC=C2)O)O)O)C(=O)N
SMILES (Isomeric) C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN(C(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C2=C(C(=CC=C2)O)O)O)C(=O)N
InChI InChI=1S/C42H62N16O16/c43-35(68)23(54-31(64)18-50-29(62)16-52-38(71)24(8-3-13-48-41(44)45)56-36(69)21-6-1-11-27(60)33(21)66)10-5-15-58(74)40(73)26(20-59)55-32(65)19-51-30(63)17-53-39(72)25(9-4-14-49-42(46)47)57-37(70)22-7-2-12-28(61)34(22)67/h1-2,6-7,11-12,23-26,59-61,66-67,74H,3-5,8-10,13-20H2,(H2,43,68)(H,50,62)(H,51,63)(H,52,71)(H,53,72)(H,54,64)(H,55,65)(H,56,69)(H,57,70)(H4,44,45,48)(H4,46,47,49)/t23-,24+,25+,26-/m0/s1
InChI Key MMPMJMJQRDAXEQ-QUMGSSFMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H62N16O16
Molecular Weight 1047.00 g/mol
Exact Mass 1046.45296995 g/mol
Topological Polar Surface Area (TPSA) 546.00 Ų
XlogP -5.60
Atomic LogP (AlogP) -7.58
H-Bond Acceptor 18
H-Bond Donor 19
Rotatable Bonds 31

Synonyms

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N-[(2R)-1-[[2-[[2-[[(2S)-1-amino-5-[[(2S)-2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3-dihydroxybenzamide
N-((2R)-1-((2-((2-(((2S)-1-amino-5-(((2S)-2-((2-((2-(((2R)-5-(diaminomethylideneamino)-2-((2,3-dihydroxybenzoyl)amino)pentanoyl)amino)acetyl)amino)acetyl)amino)-3-hydroxypropanoyl)-hydroxyamino)-1-oxopentan-2-yl)amino)-2-oxoethyl)amino)-2-oxoethyl)amino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)-2,3-dihydroxybenzamide
RefChem:141960
(2S)-2-((2-((2-(((2R)-5-carbamimidamido-2-(((2,3-dihydroxyphenyl)(hydroxy)methylidene)amino)-1-hydroxypentylidene)amino)-1-hydroxyethylidene)amino)-1-hydroxyethylidene)amino)-5-((2S)-2-((2-((2-(((2R)-5-carbamimidamido-2-(((2,3-dihydroxyphenyl)(hydroxy)methylidene)amino)-1-hydroxypentylidene)amino)-1-hydroxyethylidene)amino)-1-hydroxyethylidene)amino)-N,3-dihydroxypropanamido)pentanimidate
(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-[(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-N,3-dihydroxypropanamido]pentanimidate
CHEBI:219817

2D Structure

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2D Structure of Fuscachelin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7474 74.74%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7493 74.93%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8813 88.13%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8834 88.34%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.8137 81.37%
CYP3A4 substrate + 0.6627 66.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8394 83.94%
CYP3A4 inhibition - 0.6896 68.96%
CYP2C9 inhibition - 0.8213 82.13%
CYP2C19 inhibition - 0.7677 76.77%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.7668 76.68%
CYP2C8 inhibition + 0.4602 46.02%
CYP inhibitory promiscuity - 0.9468 94.68%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5725 57.25%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7513 75.13%
Skin corrosion - 0.9208 92.08%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4058 40.58%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6989 69.89%
skin sensitisation - 0.8324 83.24%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6908 69.08%
Acute Oral Toxicity (c) III 0.6067 60.67%
Estrogen receptor binding + 0.7300 73.00%
Androgen receptor binding + 0.7307 73.07%
Thyroid receptor binding + 0.5936 59.36%
Glucocorticoid receptor binding + 0.5657 56.57%
Aromatase binding + 0.6624 66.24%
PPAR gamma + 0.6892 68.92%
Honey bee toxicity - 0.8478 84.78%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.7068 70.68%

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 99.04% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 95.53% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 94.58% 82.86%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 94.38% 89.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 94.14% 96.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.78% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.02% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.69% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.62% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.27% 93.56%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 88.62% 97.88%
CHEMBL236 P41143 Delta opioid receptor 88.28% 99.35%
CHEMBL2535 P11166 Glucose transporter 87.58% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 87.45% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.83% 95.50%
CHEMBL204 P00734 Thrombin 85.92% 96.01%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.86% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.33% 93.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.07% 96.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.70% 98.05%
CHEMBL2514 O95665 Neurotensin receptor 2 81.63% 100.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.15% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.09% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 81.05% 91.19%
CHEMBL3891 P07384 Calpain 1 80.71% 93.04%
CHEMBL221 P23219 Cyclooxygenase-1 80.01% 90.17%

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 102390328
LOTUS LTS0007308
wikiData Q105167954