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Dolastatin 13

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 e1d74446-3bbe-4388-941c-b57698c9feba
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(15E)-2,5-dibenzyl-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[(3-hydroxy-2-methoxypropanoyl)amino]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H63N7O12/c1-9-30-39(56)48-31-20-21-35(55)53(44(31)61)33(23-29-18-14-11-15-19-29)45(62)52(7)32(22-28-16-12-10-13-17-28)40(57)50-37(26(4)5)46(63)65-27(6)38(43(60)47-30)51-42(59)36(25(2)3)49-41(58)34(24-54)64-8/h9-19,25-27,31-38,54-55H,20-24H2,1-8H3,(H,47,60)(H,48,56)(H,49,58)(H,50,57)(H,51,59)/b30-9+
InChI Key BIMGQOUOXLLEMX-OOEWDAAOSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C46H63N7O12
Molecular Weight 906.00 g/mol
Exact Mass 905.45347047 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 3.00
Atomic LogP (AlogP) -0.17
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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DTXSID601046714
120231-23-4

2D Structure

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2D Structure of Dolastatin 13

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8300 83.00%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5023 50.23%
OATP2B1 inhibitior + 0.5662 56.62%
OATP1B1 inhibitior + 0.8094 80.94%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9137 91.37%
P-glycoprotein inhibitior + 0.7612 76.12%
P-glycoprotein substrate + 0.8400 84.00%
CYP3A4 substrate + 0.7280 72.80%
CYP2C9 substrate + 0.5958 59.58%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.6701 67.01%
CYP2C9 inhibition - 0.8276 82.76%
CYP2C19 inhibition - 0.8635 86.35%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.8869 88.69%
CYP2C8 inhibition + 0.6371 63.71%
CYP inhibitory promiscuity - 0.9492 94.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6083 60.83%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7730 77.30%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4025 40.25%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5095 50.95%
skin sensitisation - 0.8742 87.42%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6494 64.94%
Acute Oral Toxicity (c) III 0.6354 63.54%
Estrogen receptor binding + 0.8185 81.85%
Androgen receptor binding + 0.7280 72.80%
Thyroid receptor binding + 0.6186 61.86%
Glucocorticoid receptor binding + 0.6998 69.98%
Aromatase binding + 0.5687 56.87%
PPAR gamma + 0.7870 78.70%
Honey bee toxicity - 0.7211 72.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7798 77.98%

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
CHEMBL4072 P07858 Cathepsin B 99.60% 93.67%
CHEMBL2581 P07339 Cathepsin D 99.44% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.30% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.21% 91.11%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 95.43% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.74% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.49% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.23% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.99% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.67% 93.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.91% 96.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.36% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.33% 94.66%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.08% 99.17%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.43% 88.42%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.36% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.21% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 86.81% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.65% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.93% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 85.41% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.31% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.78% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.60% 99.23%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.85% 92.12%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.15% 92.62%
CHEMBL1949 P62937 Cyclophilin A 82.76% 98.57%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.62% 88.56%
CHEMBL3837 P07711 Cathepsin L 82.54% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.11% 86.33%

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 164511518
LOTUS LTS0159887
wikiData Q104887391