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Bryostatin 10

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 b16a2399-66e3-4ce7-8094-df662e2503b6
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-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]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17+/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1
InChI Key AVJAOOKIOFJJOC-VADSYKNVSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O15
Molecular Weight 808.90 g/mol
Exact Mass 808.42452133 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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CHEMBL501262
BDBM50292348
[(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-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]nonacos-8-en-25-yl] 2,2-dimethylpropanoate

2D Structure

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2D Structure of Bryostatin 10

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9331 93.31%
Caco-2 - 0.8508 85.08%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7221 72.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.8867 88.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9316 93.16%
P-glycoprotein inhibitior + 0.7575 75.75%
P-glycoprotein substrate + 0.7463 74.63%
CYP3A4 substrate + 0.7267 72.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.9560 95.60%
CYP2C9 inhibition - 0.9295 92.95%
CYP2C19 inhibition - 0.8694 86.94%
CYP2D6 inhibition - 0.9087 90.87%
CYP1A2 inhibition - 0.9408 94.08%
CYP2C8 inhibition + 0.6573 65.73%
CYP inhibitory promiscuity - 0.9618 96.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5757 57.57%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.6652 66.52%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6728 67.28%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7747 77.47%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5165 51.65%
Acute Oral Toxicity (c) III 0.3775 37.75%
Estrogen receptor binding + 0.7462 74.62%
Androgen receptor binding + 0.7123 71.23%
Thyroid receptor binding + 0.5736 57.36%
Glucocorticoid receptor binding + 0.7445 74.45%
Aromatase binding + 0.6225 62.25%
PPAR gamma + 0.7377 73.77%
Honey bee toxicity - 0.6655 66.55%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5449 54.49%
Fish aquatic toxicity + 0.8833 88.33%

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 98.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.13% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.00% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 96.77% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 95.55% 97.79%
CHEMBL2581 P07339 Cathepsin D 94.29% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.40% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.16% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.00% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.81% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.21% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.37% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.93% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.51% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.22% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 87.49% 91.19%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.04% 92.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.81% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.66% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.00% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.55% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.05% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.69% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.20% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.05% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.35% 95.83%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.89% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.51% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.00% 92.62%

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 9962496
LOTUS LTS0174355
wikiData Q104393925