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Tryptorubin A

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 53927664-cf89-4583-bc0e-ea513cf76fce
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-2-[[(7S,15R,18S,21S,31S,35S)-31-[[(2S)-2-aminopropanoyl]amino]-18-butan-2-yl-26-hydroxy-17,20,32-trioxo-14,16,19,28,33-pentazaoctacyclo[19.8.4.27,16.12,6.123,27.03,28.07,15.08,13]heptatriaconta-1(29),2,4,6(37),8,10,12,23(34),24,26-decaene-35-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H52N8O9/c1-4-24(2)41-46(64)57-39(45(63)53-36(47(65)66)17-26-9-13-30(58)14-10-26)22-49(32-7-5-6-8-33(32)54-48(49)57)29-12-15-37-31(21-29)28-20-35(51-42(60)25(3)50)43(61)52-34(44(62)55-41)18-27-11-16-40(59)38(19-27)56(37)23-28/h5-16,19,21,23-25,34-36,39,41,48,54,58-59H,4,17-18,20,22,50H2,1-3H3,(H,51,60)(H,52,61)(H,53,63)(H,55,62)(H,65,66)/t24?,25-,34-,35-,36-,39-,41-,48+,49-/m0/s1
InChI Key GKGJGIYXAKOIQL-ZPLYGQDCSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C49H52N8O9
Molecular Weight 897.00 g/mol
Exact Mass 896.38572527 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Tryptorubin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9278 92.78%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.3797 37.97%
OATP2B1 inhibitior - 0.5755 57.55%
OATP1B1 inhibitior + 0.8164 81.64%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9294 92.94%
BSEP inhibitior + 0.9313 93.13%
P-glycoprotein inhibitior + 0.7572 75.72%
P-glycoprotein substrate + 0.8743 87.43%
CYP3A4 substrate + 0.7372 73.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.8450 84.50%
CYP2C9 inhibition - 0.7210 72.10%
CYP2C19 inhibition - 0.6883 68.83%
CYP2D6 inhibition - 0.7901 79.01%
CYP1A2 inhibition - 0.7886 78.86%
CYP2C8 inhibition + 0.8038 80.38%
CYP inhibitory promiscuity - 0.5787 57.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5365 53.65%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9119 91.19%
Skin irritation - 0.8049 80.49%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3863 38.63%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.6193 61.93%
skin sensitisation - 0.8735 87.35%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4938 49.38%
Acute Oral Toxicity (c) III 0.5256 52.56%
Estrogen receptor binding + 0.8238 82.38%
Androgen receptor binding + 0.7712 77.12%
Thyroid receptor binding + 0.6510 65.10%
Glucocorticoid receptor binding + 0.6340 63.40%
Aromatase binding + 0.5854 58.54%
PPAR gamma + 0.7686 76.86%
Honey bee toxicity - 0.6702 67.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9339 93.39%

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 99.93% 98.95%
CHEMBL236 P41143 Delta opioid receptor 99.58% 99.35%
CHEMBL220 P22303 Acetylcholinesterase 99.46% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.77% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.60% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.22% 93.56%
CHEMBL233 P35372 Mu opioid receptor 93.51% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.49% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.94% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.63% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.33% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.18% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.81% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.79% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.79% 96.47%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.63% 90.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.55% 97.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.96% 92.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.44% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.29% 94.75%
CHEMBL3384 Q16512 Protein kinase N1 87.94% 80.71%
CHEMBL221 P23219 Cyclooxygenase-1 87.61% 90.17%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.41% 85.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.33% 94.62%
CHEMBL1808 P12821 Angiotensin-converting enzyme 86.07% 93.39%
CHEMBL217 P14416 Dopamine D2 receptor 85.77% 95.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.98% 90.08%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 84.74% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.44% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.22% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.82% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.80% 97.64%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.66% 89.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.51% 97.23%
CHEMBL2000 P03952 Plasma kallikrein 83.17% 93.92%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.84% 85.83%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.73% 93.10%
CHEMBL340 P08684 Cytochrome P450 3A4 82.62% 91.19%
CHEMBL4208 P20618 Proteasome component C5 82.60% 90.00%
CHEMBL2535 P11166 Glucose transporter 82.28% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.49% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.19% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 80.83% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.59% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.37% 98.33%

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 139590171
LOTUS LTS0133543
wikiData Q105009936