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Trivanchrobactin

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 7c7fe5da-7ac3-4ab5-9564-6717a5ace216
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]oxypropanoyl]oxypropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H65N15O19/c49-46(50)55-16-4-10-25(58-37(71)22-7-1-13-31(65)34(22)68)40(74)61-28(19-64)44(79)82-21-30(63-42(76)27(12-6-18-57-48(53)54)60-39(73)24-9-3-15-33(67)36(24)70)45(80)81-20-29(43(77)78)62-41(75)26(11-5-17-56-47(51)52)59-38(72)23-8-2-14-32(66)35(23)69/h1-3,7-9,13-15,25-30,64-70H,4-6,10-12,16-21H2,(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,77,78)(H4,49,50,55)(H4,51,52,56)(H4,53,54,57)/t25-,26-,27-,28+,29+,30+/m1/s1
InChI Key XCOHICMVRLNUCU-OKXKEXSSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H65N15O19
Molecular Weight 1156.10 g/mol
Exact Mass 1155.45811490 g/mol
Topological Polar Surface Area (TPSA) 599.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -5.61
H-Bond Acceptor 21
H-Bond Donor 20
Rotatable Bonds 32

Synonyms

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CHEMBL1163719

2D Structure

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2D Structure of Trivanchrobactin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6281 62.81%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6767 67.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9054 90.54%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9179 91.79%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.6473 64.73%
CYP3A4 substrate + 0.6111 61.11%
CYP2C9 substrate - 0.8085 80.85%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition - 0.7983 79.83%
CYP2C9 inhibition - 0.8567 85.67%
CYP2C19 inhibition - 0.7943 79.43%
CYP2D6 inhibition - 0.8737 87.37%
CYP1A2 inhibition - 0.7428 74.28%
CYP2C8 inhibition - 0.6415 64.15%
CYP inhibitory promiscuity - 0.9492 94.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6952 69.52%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.7659 76.59%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4330 43.30%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6686 66.86%
skin sensitisation - 0.8531 85.31%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4592 45.92%
Acute Oral Toxicity (c) III 0.6494 64.94%
Estrogen receptor binding + 0.7234 72.34%
Androgen receptor binding + 0.7645 76.45%
Thyroid receptor binding + 0.6546 65.46%
Glucocorticoid receptor binding + 0.6607 66.07%
Aromatase binding + 0.7066 70.66%
PPAR gamma + 0.7505 75.05%
Honey bee toxicity - 0.8883 88.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.8200 82.00%
Fish aquatic toxicity + 0.6797 67.97%

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
CHEMBL3359 P21462 Formyl peptide receptor 1 96.84% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.62% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.06% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.03% 94.45%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 91.41% 82.86%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.98% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.83% 95.56%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 90.79% 97.88%
CHEMBL1255126 O15151 Protein Mdm4 90.54% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.62% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.46% 90.17%
CHEMBL3891 P07384 Calpain 1 88.54% 93.04%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.83% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.41% 95.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.13% 99.15%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.38% 100.00%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 82.75% 92.80%
CHEMBL5028 O14672 ADAM10 82.00% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 81.25% 100.00%
CHEMBL2535 P11166 Glucose transporter 80.90% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.43% 95.89%

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 46849168
LOTUS LTS0046728
wikiData Q105325291