PlantaeDB Logo
Login Sign-up

N-desmethylpretubulysin D

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 fd365b69-47ef-4c58-b64a-697a5321d113
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)NC(CCC1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)O)CC(C)C(=O)O)C(C)C)NC(=O)C3CCCCN3C
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N[C@H](CCC1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)C(C)C)NC(=O)[C@H]3CCCCN3C
InChI InChI=1S/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/t22-,23-,25+,27+,29+,31-/m0/s1
InChI Key NBGUCOVFEAKNNN-RKNQVCGKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C35H53N5O6S
Molecular Weight 671.90 g/mol
Exact Mass 671.37165560 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.39
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

Top
CHEMBL5199536

2D Structure

Top
2D Structure of N-desmethylpretubulysin D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5425 54.25%
Caco-2 - 0.8519 85.19%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5178 51.78%
OATP2B1 inhibitior + 0.5753 57.53%
OATP1B1 inhibitior + 0.8526 85.26%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.9018 90.18%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9474 94.74%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.8445 84.45%
CYP3A4 substrate + 0.7109 71.09%
CYP2C9 substrate + 0.6018 60.18%
CYP2D6 substrate - 0.7751 77.51%
CYP3A4 inhibition - 0.5258 52.58%
CYP2C9 inhibition - 0.6835 68.35%
CYP2C19 inhibition - 0.7631 76.31%
CYP2D6 inhibition - 0.8723 87.23%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition + 0.6018 60.18%
CYP inhibitory promiscuity - 0.8904 89.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6456 64.56%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9282 92.82%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4921 49.21%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8695 86.95%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9027 90.27%
Acute Oral Toxicity (c) III 0.6708 67.08%
Estrogen receptor binding + 0.8044 80.44%
Androgen receptor binding + 0.7233 72.33%
Thyroid receptor binding + 0.5501 55.01%
Glucocorticoid receptor binding + 0.7040 70.40%
Aromatase binding + 0.6451 64.51%
PPAR gamma + 0.6945 69.45%
Honey bee toxicity - 0.8298 82.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9839 98.39%

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 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.48% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.28% 90.71%
CHEMBL4072 P07858 Cathepsin B 96.27% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.90% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 95.81% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 93.22% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.86% 95.34%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.69% 96.38%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.56% 93.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.90% 98.33%
CHEMBL4393 P39900 Matrix metalloproteinase 12 87.89% 92.22%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.68% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.48% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.01% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.39% 100.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.01% 83.57%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.92% 100.00%
CHEMBL268 P43235 Cathepsin K 85.25% 96.85%
CHEMBL2535 P11166 Glucose transporter 84.82% 98.75%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 84.66% 95.39%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 84.36% 83.14%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 84.15% 94.36%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.70% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.68% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 83.34% 95.93%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 80.85% 95.52%
CHEMBL3837 P07711 Cathepsin L 80.73% 96.61%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.54% 82.86%
CHEMBL4208 P20618 Proteasome component C5 80.46% 90.00%

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 139584394
LOTUS LTS0182543
wikiData Q77368172