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Dolastatin 3

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 7998f4d1-acd8-4bd0-aab9-c9c45e5cb45b
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-[(11S,17S,20S,23S)-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-11-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40N8O6S2/c1-14(2)10-17-25(40)33-16(7-8-21(30)38)28-35-18(13-45-28)24(39)31-11-22-32-19(12-44-22)26(41)36-23(15(3)4)29(43)37-9-5-6-20(37)27(42)34-17/h12-17,20,23H,5-11H2,1-4H3,(H2,30,38)(H,31,39)(H,33,40)(H,34,42)(H,36,41)/t16-,17-,20-,23-/m0/s1
InChI Key ATCVYMAKQRUVDS-OSAZLGQLSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40N8O6S2
Molecular Weight 660.80 g/mol
Exact Mass 660.25122337 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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DTXSID90912067
RefChem:920597
DTXCID201341095
80387-90-2
3-((11S,17S,20S,23S)-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-11-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo(22.2.1.15,8.013,17)octacosa-1(26),5(28),7,24(27)-tetraen-23-yl)propanamide
3-(10-(2-methylpropyl)-2,8,11,14,21-pentaoxo-13-propan-2-yl-18,25-dithia-3,9,12,15,22,27,28-heptazatetracyclo(22.2.1.117,20.03,7)octacosa-1(26),17(28),19,24(27)-tetraen-16-yl)propanamide
3-(20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-11-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo(22.2.1.15,8.013,17)octacosa-1(26),5(28),7,24(27)-tetraen-23-yl)propanamide
CHEMBL506581
SCHEMBL7163375
ATCVYMAKQRUVDS-OSAZLGQLSA-N
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Dolastatin 3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7467 74.67%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.5100 51.00%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 0.7623 76.23%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8624 86.24%
P-glycoprotein inhibitior + 0.7660 76.60%
P-glycoprotein substrate + 0.8345 83.45%
CYP3A4 substrate + 0.6561 65.61%
CYP2C9 substrate + 0.6171 61.71%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8831 88.31%
CYP2C9 inhibition - 0.8367 83.67%
CYP2C19 inhibition - 0.6601 66.01%
CYP2D6 inhibition - 0.9157 91.57%
CYP1A2 inhibition - 0.8284 82.84%
CYP2C8 inhibition + 0.5696 56.96%
CYP inhibitory promiscuity - 0.9399 93.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6028 60.28%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9390 93.90%
Skin irritation - 0.7676 76.76%
Skin corrosion - 0.9097 90.97%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4387 43.87%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5408 54.08%
skin sensitisation - 0.8597 85.97%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8526 85.26%
Acute Oral Toxicity (c) III 0.6356 63.56%
Estrogen receptor binding + 0.7418 74.18%
Androgen receptor binding + 0.6104 61.04%
Thyroid receptor binding + 0.6044 60.44%
Glucocorticoid receptor binding + 0.5964 59.64%
Aromatase binding + 0.6851 68.51%
PPAR gamma + 0.6608 66.08%
Honey bee toxicity - 0.8440 84.40%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.3719 37.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.24% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.40% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.62% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.59% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.89% 90.08%
CHEMBL3384 Q16512 Protein kinase N1 93.68% 80.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.58% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.89% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.65% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.40% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.47% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.17% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 90.15% 94.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.57% 98.33%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.32% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 87.17% 92.97%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.12% 97.09%
CHEMBL2443 P49862 Kallikrein 7 87.00% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.60% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.38% 88.56%
CHEMBL221 P23219 Cyclooxygenase-1 85.10% 90.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.69% 97.53%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.61% 98.05%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.56% 97.64%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.36% 91.24%
CHEMBL226 P30542 Adenosine A1 receptor 84.24% 95.93%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.57% 83.10%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.03% 82.38%
CHEMBL3691 Q13822 Autotaxin 82.85% 96.39%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.85% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.67% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.58% 89.34%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.25% 86.00%

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 9852693
LOTUS LTS0147165
wikiData Q82882339