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Tolybyssidin 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 91497658-150f-4ea5-82f1-0095aac4723c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38E)-32-benzyl-17-[(2S)-butan-2-yl]-38-ethylidene-14,20-bis[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11,23,26,29,35-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazacyclononatriacont-2-yl]propyl]guanidine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C72H114N16O16S/c1-17-40(13)56-69(102)88-57(41(14)89)70(103)85-55(39(11)12)67(100)84-54(38(9)10)66(99)83-52(36(5)6)65(98)80-50(33-43-23-20-19-21-24-43)63(96)82-51(35(3)4)64(97)76-46(18-2)59(92)77-47(25-22-31-75-72(73)74)60(93)79-49(34-44-26-28-45(91)29-27-44)62(95)78-48(30-32-105-16)61(94)81-53(37(7)8)68(101)87-58(42(15)90)71(104)86-56/h18-21,23-24,26-29,35-42,47-58,89-91H,17,22,25,30-34H2,1-16H3,(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,94)(H,82,96)(H,83,99)(H,84,100)(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H4,73,74,75)/b46-18+/t40-,41+,42+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
InChI Key QONBOMKYCJJCSL-WPQAJTLNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C72H114N16O16S
Molecular Weight 1491.80 g/mol
Exact Mass 1490.83194279 g/mol
Topological Polar Surface Area (TPSA) 529.00 Ų
XlogP 5.40
Atomic LogP (AlogP) -1.08
H-Bond Acceptor 18
H-Bond Donor 18
Rotatable Bonds 20

Synonyms

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CHEBI:66250
DTXSID301319225
Q27134793
1-{3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38E)-32-benzyl-17-[(2S)-butan-2-yl]-38-ethylidene-5-(4-hydroxybenzyl)-14,20-bis[(1R)-1-hydroxyethyl]-8-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11,23,26,29,35-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl]propyl}guanidine

2D Structure

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2D Structure of Tolybyssidin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9129 91.29%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6651 66.51%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.7722 77.22%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9759 97.59%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8563 85.63%
CYP3A4 substrate + 0.6863 68.63%
CYP2C9 substrate + 0.6084 60.84%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.7117 71.17%
CYP2C9 inhibition - 0.7961 79.61%
CYP2C19 inhibition - 0.7146 71.46%
CYP2D6 inhibition - 0.8853 88.53%
CYP1A2 inhibition - 0.8212 82.12%
CYP2C8 inhibition + 0.7965 79.65%
CYP inhibitory promiscuity - 0.9665 96.65%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6015 60.15%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis - 0.6982 69.82%
Human Ether-a-go-go-Related Gene inhibition + 0.6531 65.31%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6073 60.73%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5178 51.78%
Acute Oral Toxicity (c) III 0.6154 61.54%
Estrogen receptor binding + 0.6650 66.50%
Androgen receptor binding + 0.7261 72.61%
Thyroid receptor binding + 0.6919 69.19%
Glucocorticoid receptor binding + 0.7287 72.87%
Aromatase binding + 0.7130 71.30%
PPAR gamma + 0.7475 74.75%
Honey bee toxicity - 0.7231 72.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8722 87.22%

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 99.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.20% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.67% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.33% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.08% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 94.16% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 91.35% 95.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.31% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.75% 97.09%
CHEMBL2535 P11166 Glucose transporter 89.60% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.47% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.12% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.45% 96.47%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.02% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.81% 85.14%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 87.68% 97.88%
CHEMBL3045 P05771 Protein kinase C beta 87.57% 97.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.39% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.36% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.15% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 87.07% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.53% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL242 Q92731 Estrogen receptor beta 85.55% 98.35%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.58% 91.71%
CHEMBL1949 P62937 Cyclophilin A 83.64% 98.57%
CHEMBL299 P17252 Protein kinase C alpha 83.08% 98.03%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 82.66% 95.48%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.98% 89.67%
CHEMBL4447 Q9Y337 Kallikrein 5 81.34% 87.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.89% 94.62%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.54% 85.31%
CHEMBL1293287 P14735 Insulin-degrading enzyme 80.45% 88.10%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.33% 99.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.17% 90.93%

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 70697801
LOTUS LTS0198967
wikiData Q27134793