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Tunichrome B-1

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 4b08f8aa-b1f7-4a28-8796-ffc2020fa963
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-amino-N-[(Z)-3-oxo-1-(3,4,5-trihydroxyphenyl)-3-[[(E)-2-(3,4,5-trihydroxyphenyl)ethenyl]amino]prop-1-en-2-yl]-3-(3,4,5-trihydroxyphenyl)propanamide
SMILES (Canonical) C1=C(C=C(C(=C1O)O)O)CC(C(=O)NC(=CC2=CC(=C(C(=C2)O)O)O)C(=O)NC=CC3=CC(=C(C(=C3)O)O)O)N
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)O)C[C@@H](C(=O)N/C(=C\C2=CC(=C(C(=C2)O)O)O)/C(=O)N/C=C/C3=CC(=C(C(=C3)O)O)O)N
InChI InChI=1S/C26H25N3O11/c27-14(3-12-7-18(32)23(37)19(33)8-12)25(39)29-15(4-13-9-20(34)24(38)21(35)10-13)26(40)28-2-1-11-5-16(30)22(36)17(31)6-11/h1-2,4-10,14,30-38H,3,27H2,(H,28,40)(H,29,39)/b2-1+,15-4-/t14-/m0/s1
InChI Key CKHHBUIVEJYAJF-FJKJWVGDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H25N3O11
Molecular Weight 555.50 g/mol
Exact Mass 555.14890862 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.85
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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UNII-GK309616LA
GK309616LA
97689-87-7
Tyrosinamide, 3,5-dihydroxy-L-tyrosyl-alpha,beta-didehydro-3,5-dihydroxy-N-(2-(3,4,5-trihydroxyphenyl)ethenyl)-, (E,Z)-
TUNICHROME B-1 [MI]
Q27279131
TYROSINAMIDE, 3,5-DIHYDROXY-L-TYROSYL-.ALPHA.,.BETA.-DIDEHYDRO-3,5-DIHYDROXY-N-((1Z)-2-(3,4,5-TRIHYDROXYPHENYL)ETHENYL)-, (.ALPHA.E)-

2D Structure

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2D Structure of Tunichrome B-1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9021 90.21%
Caco-2 - 0.9217 92.17%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Nucleus 0.4702 47.02%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8671 86.71%
OATP1B3 inhibitior + 0.9481 94.81%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9588 95.88%
BSEP inhibitior + 0.8193 81.93%
P-glycoprotein inhibitior - 0.4383 43.83%
P-glycoprotein substrate - 0.5949 59.49%
CYP3A4 substrate - 0.5353 53.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7749 77.49%
CYP3A4 inhibition - 0.5853 58.53%
CYP2C9 inhibition - 0.8517 85.17%
CYP2C19 inhibition - 0.8711 87.11%
CYP2D6 inhibition - 0.8643 86.43%
CYP1A2 inhibition - 0.7387 73.87%
CYP2C8 inhibition - 0.6099 60.99%
CYP inhibitory promiscuity - 0.7345 73.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7511 75.11%
Carcinogenicity (trinary) Non-required 0.6908 69.08%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.7817 78.17%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6534 65.34%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5040 50.40%
skin sensitisation - 0.8095 80.95%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8089 80.89%
Acute Oral Toxicity (c) III 0.6948 69.48%
Estrogen receptor binding + 0.7124 71.24%
Androgen receptor binding + 0.8561 85.61%
Thyroid receptor binding + 0.5488 54.88%
Glucocorticoid receptor binding + 0.6906 69.06%
Aromatase binding - 0.5148 51.48%
PPAR gamma + 0.7672 76.72%
Honey bee toxicity - 0.8536 85.36%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8922 89.22%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.79% 91.11%
CHEMBL236 P41143 Delta opioid receptor 96.81% 99.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.29% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.54% 97.21%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.32% 92.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.56% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.04% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.92% 96.95%
CHEMBL233 P35372 Mu opioid receptor 90.59% 97.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.64% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.35% 94.73%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.08% 90.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.53% 89.34%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.01% 95.58%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.03% 83.10%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 84.64% 83.65%
CHEMBL3194 P02766 Transthyretin 84.43% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.97% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.68% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.89% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.38% 90.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.76% 98.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.21% 94.33%

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 23425233
LOTUS LTS0267046
wikiData Q27279131