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Tubulysin F

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 fd3af5e0-b383-4124-b450-58e87028ce8c
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-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(propanoyloxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)N(COC(=O)CC)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3CCCCN3C
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N(COC(=O)CC)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C
InChI InChI=1S/C41H61N5O9S/c1-9-26(5)36(44-38(50)32-18-14-15-19-45(32)8)40(51)46(24-54-35(48)10-2)33(25(3)4)22-34(55-28(7)47)39-43-31(23-56-39)37(49)42-30(20-27(6)41(52)53)21-29-16-12-11-13-17-29/h11-13,16-17,23,25-27,30,32-34,36H,9-10,14-15,18-22,24H2,1-8H3,(H,42,49)(H,44,50)(H,52,53)/t26-,27-,30+,32+,33+,34+,36-/m0/s1
InChI Key RWWMZVCEIUIEHQ-WIIAZBTESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H61N5O9S
Molecular Weight 800.00 g/mol
Exact Mass 799.41899971 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 21

Synonyms

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368870-67-1
EX-A5466F
HY-N7049
AKOS040740944
CS-0101872

2D Structure

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2D Structure of Tubulysin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7641 76.41%
Caco-2 - 0.8506 85.06%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5542 55.42%
OATP2B1 inhibitior - 0.7047 70.47%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.8218 82.18%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9299 92.99%
P-glycoprotein inhibitior + 0.7746 77.46%
P-glycoprotein substrate + 0.8184 81.84%
CYP3A4 substrate + 0.7423 74.23%
CYP2C9 substrate - 0.7861 78.61%
CYP2D6 substrate - 0.8041 80.41%
CYP3A4 inhibition + 0.6153 61.53%
CYP2C9 inhibition - 0.6587 65.87%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8430 84.30%
CYP1A2 inhibition - 0.8104 81.04%
CYP2C8 inhibition + 0.7042 70.42%
CYP inhibitory promiscuity - 0.6015 60.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6029 60.29%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.7866 78.66%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4774 47.74%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8713 87.13%
Acute Oral Toxicity (c) III 0.6570 65.70%
Estrogen receptor binding + 0.8701 87.01%
Androgen receptor binding + 0.6900 69.00%
Thyroid receptor binding + 0.5852 58.52%
Glucocorticoid receptor binding + 0.7516 75.16%
Aromatase binding + 0.6237 62.37%
PPAR gamma + 0.7980 79.80%
Honey bee toxicity - 0.7503 75.03%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9420 94.20%

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 99.82% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.14% 90.17%
CHEMBL240 Q12809 HERG 99.09% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.87% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.84% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.63% 97.25%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.39% 98.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.72% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.44% 93.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.72% 95.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.46% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.07% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.57% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 87.01% 92.17%
CHEMBL3837 P07711 Cathepsin L 86.91% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 86.12% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.32% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.03% 99.23%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.56% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.35% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.69% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.72% 90.71%
CHEMBL5028 O14672 ADAM10 81.22% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.45% 96.67%
CHEMBL4208 P20618 Proteasome component C5 80.36% 90.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.24% 92.68%

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 11285812
LOTUS LTS0231475
wikiData Q77513533