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Dolastatin 16

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 ad968a72-94e6-44d1-a63d-ba16acf975ba
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (6S,12R,15R,18S,24S,31S)-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-12,15,28-tri(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexazatetracyclo[29.3.0.06,10.018,22]tetratriacontane-2,5,11,14,17,23,26,30-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H70N6O10/c1-26(2)36-30(8)46(60)62-31(9)42(56)53-24-16-21-35(53)47(61)63-39(28(5)6)45(59)50(10)38(27(3)4)44(58)52-23-15-20-34(52)41(55)49-37(29(7)25-32-17-12-11-13-18-32)43(57)51-22-14-19-33(51)40(54)48-36/h11-13,17-18,26-31,33-39H,14-16,19-25H2,1-10H3,(H,48,54)(H,49,55)/t29?,30?,31-,33-,34-,35-,36?,37?,38+,39+/m0/s1
InChI Key JXOFEBNJOOEXJY-NLKHYCKVSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70N6O10
Molecular Weight 879.10 g/mol
Exact Mass 878.51534245 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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192214-57-6
DTXSID701046086
(6S,12R,15R,18S,24S,31S)-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-12,15,28-tri(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexazatetracyclo[29.3.0.06,10.018,22]tetratriacontane-2,5,11,14,17,23,26,30-octone
(6S,12R,15R,18S,24S,31S)-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-12,15,28-tri(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexazatetracyclo(29.3.0.06,10.018,22)tetratriacontane-2,5,11,14,17,23,26,30-octone
RefChem:135580
DTXCID401527964
CHEMBL450711
SCHEMBL2277080

2D Structure

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2D Structure of Dolastatin 16

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6990 69.90%
Caco-2 - 0.8484 84.84%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4230 42.30%
OATP2B1 inhibitior + 0.5755 57.55%
OATP1B1 inhibitior + 0.8436 84.36%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8632 86.32%
P-glycoprotein inhibitior + 0.7753 77.53%
P-glycoprotein substrate + 0.7918 79.18%
CYP3A4 substrate + 0.6694 66.94%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.8543 85.43%
CYP2C9 inhibition - 0.7578 75.78%
CYP2C19 inhibition - 0.7048 70.48%
CYP2D6 inhibition - 0.9012 90.12%
CYP1A2 inhibition - 0.8872 88.72%
CYP2C8 inhibition - 0.5790 57.90%
CYP inhibitory promiscuity - 0.8803 88.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6342 63.42%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.7893 78.93%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4775 47.75%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.7268 72.68%
skin sensitisation - 0.8983 89.83%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4562 45.62%
Acute Oral Toxicity (c) III 0.6909 69.09%
Estrogen receptor binding + 0.8142 81.42%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding + 0.5956 59.56%
Glucocorticoid receptor binding + 0.7146 71.46%
Aromatase binding + 0.6139 61.39%
PPAR gamma + 0.7929 79.29%
Honey bee toxicity - 0.7934 79.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7974 79.74%

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 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL4072 P07858 Cathepsin B 93.46% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.39% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.83% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.74% 95.89%
CHEMBL3837 P07711 Cathepsin L 90.47% 96.61%
CHEMBL1902 P62942 FK506-binding protein 1A 88.17% 97.05%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.05% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.88% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.70% 93.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.70% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.61% 99.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.17% 97.25%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.76% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 86.26% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.22% 97.09%
CHEMBL1978 P11511 Cytochrome P450 19A1 82.15% 91.76%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.85% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.39% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.96% 97.14%

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 177386
LOTUS LTS0007930
wikiData Q75069345