PlantaeDB Logo
Login Sign-up

Tubulysin I

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

Top
Internal ID 4e9aa8df-4f2c-40db-a258-31511a9217f9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[acetyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H59N5O10S/c1-9-24(4)35(43-37(50)32-12-10-11-17-44(32)8)39(51)45(22-54-26(6)46)33(23(2)3)20-34(55-27(7)47)38-42-31(21-56-38)36(49)41-29(18-25(5)40(52)53)19-28-13-15-30(48)16-14-28/h13-16,21,23-25,29,32-35,48H,9-12,17-20,22H2,1-8H3,(H,41,49)(H,43,50)(H,52,53)/t24-,25-,29+,32+,33+,34+,35-/m0/s1
InChI Key ADNHOQYEDVQAGD-XYFJCUIBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H59N5O10S
Molecular Weight 802.00 g/mol
Exact Mass 801.39826427 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 20

Synonyms

Top
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[acetyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
(2S,4R)-4-(((2-((1R,3R)-1-(acetyloxy)-3-((2S,3S)-N-((acetyloxy)methyl)-2-((hydroxy((2R)-1-methylpiperidin-2-yl)methylidene)amino)-3-methylpentanamido)-4-methylpentyl)-1,3-thiazol-4-yl)(hydroxy)methylidene)amino)-5-(4-hydroxyphenyl)-2-methylpentanoate
(2S,4R)-4-((2-((1R,3R)-1-acetyloxy-3-(acetyloxymethyl-((2S,3S)-3-methyl-2-(((2R)-1-methylpiperidine-2-carbonyl)amino)pentanoyl)amino)-4-methylpentyl)-1,3-thiazole-4-carbonyl)amino)-5-(4-hydroxyphenyl)-2-methylpentanoic acid
(2S,4R)-4-[({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-N-[(acetyloxy)methyl]-2-({hydroxy[(2R)-1-methylpiperidin-2-yl]methylidene}amino)-3-methylpentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-5-(4-hydroxyphenyl)-2-methylpentanoate
RefChem:192471
799822-10-9
orb1989645
SCHEMBL29475220
EX-A5466J
CHEBI:218315
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Tubulysin I

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8030 80.30%
Caco-2 - 0.8527 85.27%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5324 53.24%
OATP2B1 inhibitior - 0.7085 70.85%
OATP1B1 inhibitior + 0.8322 83.22%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.8618 86.18%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8975 89.75%
P-glycoprotein inhibitior + 0.7632 76.32%
P-glycoprotein substrate + 0.8255 82.55%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 0.7875 78.75%
CYP2D6 substrate - 0.8028 80.28%
CYP3A4 inhibition + 0.5855 58.55%
CYP2C9 inhibition - 0.7681 76.81%
CYP2C19 inhibition - 0.6430 64.30%
CYP2D6 inhibition - 0.8193 81.93%
CYP1A2 inhibition - 0.8574 85.74%
CYP2C8 inhibition + 0.7217 72.17%
CYP inhibitory promiscuity - 0.6769 67.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5917 59.17%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5480 54.80%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5927 59.27%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7738 77.38%
Acute Oral Toxicity (c) III 0.6413 64.13%
Estrogen receptor binding + 0.8593 85.93%
Androgen receptor binding + 0.7161 71.61%
Thyroid receptor binding + 0.5983 59.83%
Glucocorticoid receptor binding + 0.7310 73.10%
Aromatase binding + 0.6305 63.05%
PPAR gamma + 0.8001 80.01%
Honey bee toxicity - 0.7420 74.20%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9489 94.89%

Targets

Top

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 99.82% 98.95%
CHEMBL4072 P07858 Cathepsin B 98.78% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.70% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.92% 93.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.35% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.73% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.93% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 92.66% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.45% 95.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.18% 92.68%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.13% 93.00%
CHEMBL3837 P07711 Cathepsin L 89.89% 96.61%
CHEMBL2514 O95665 Neurotensin receptor 2 88.58% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.62% 95.34%
CHEMBL226 P30542 Adenosine A1 receptor 87.36% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.27% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.32% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.64% 95.89%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 84.69% 95.39%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.52% 99.15%
CHEMBL268 P43235 Cathepsin K 83.86% 96.85%
CHEMBL4208 P20618 Proteasome component C5 83.68% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.67% 96.90%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.53% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.32% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.27% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.95% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.79% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.36% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.19% 98.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.83% 98.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.04% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.00% 94.45%

Plants that contains it

Top
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

Top
PubChem 11422937
LOTUS LTS0013846
wikiData Q77501663