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Bryostatin 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 347284c0-ce6d-452f-813f-532d341170a5
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
SMILES (Canonical) CC(C1CC2CC(=CC(=O)OC)C=C(O2)C(C=CC3CC(=CC(=O)OC)CC(O3)CC4(C(C(CC(O4)CC(CC(=O)O1)O)OC(=O)C(C)(C)C)(C)C)O)(C)C)O
SMILES (Isomeric) C[C@H]([C@H]1C[C@@H]2C/C(=C\C(=O)OC)/C=C(O2)C(/C=C/[C@H]3C/C(=C\C(=O)OC)/C[C@H](O3)C[C@]4(C([C@H](C[C@H](O4)C[C@H](CC(=O)O1)O)OC(=O)C(C)(C)C)(C)C)O)(C)C)O
InChI InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18+/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1
InChI Key QMDQQCXRPALIRV-KPIQITSKSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62O14
Molecular Weight 790.90 g/mol
Exact Mass 790.41395665 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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CHEMBL509516
BDBM50292351
[(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate

2D Structure

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2D Structure of Bryostatin 16

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9502 95.02%
Caco-2 - 0.8507 85.07%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7722 77.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior + 0.8916 89.16%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8939 89.39%
P-glycoprotein inhibitior + 0.7648 76.48%
P-glycoprotein substrate + 0.7744 77.44%
CYP3A4 substrate + 0.7326 73.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8886 88.86%
CYP3A4 inhibition - 0.9472 94.72%
CYP2C9 inhibition - 0.9177 91.77%
CYP2C19 inhibition - 0.8802 88.02%
CYP2D6 inhibition - 0.9036 90.36%
CYP1A2 inhibition - 0.9329 93.29%
CYP2C8 inhibition + 0.7043 70.43%
CYP inhibitory promiscuity - 0.9601 96.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5294 52.94%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.6466 64.66%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7312 73.12%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.7843 78.43%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6205 62.05%
Acute Oral Toxicity (c) III 0.3668 36.68%
Estrogen receptor binding + 0.7527 75.27%
Androgen receptor binding + 0.7293 72.93%
Thyroid receptor binding + 0.5928 59.28%
Glucocorticoid receptor binding + 0.7486 74.86%
Aromatase binding + 0.6230 62.30%
PPAR gamma + 0.7503 75.03%
Honey bee toxicity - 0.6572 65.72%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5549 55.49%
Fish aquatic toxicity + 0.8956 89.56%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.66% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.06% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 95.94% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.65% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.82% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.52% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.99% 86.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.25% 92.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.47% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 90.84% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.81% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 90.63% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.94% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.89% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.03% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.42% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.35% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.05% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.81% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.17% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.31% 89.34%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.22% 92.88%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.74% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.25% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.63% 92.86%
CHEMBL255 P29275 Adenosine A2b receptor 81.50% 98.59%
CHEMBL5028 O14672 ADAM10 81.37% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.97% 96.77%

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 10581141
LOTUS LTS0254775
wikiData Q105223917