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Bryostatin 7

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 8f7876f0-b886-426d-a148-00828ca97315
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12,25-diacetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(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-5-ylidene]acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H60O17/c1-22(42)32-19-29-15-26(16-35(47)52-9)37(54-24(3)44)41(50,58-29)38(4,5)11-10-28-12-25(14-34(46)51-8)13-31(55-28)21-40(49)39(6,7)33(53-23(2)43)20-30(57-40)17-27(45)18-36(48)56-32/h10-11,14,16,22,27-33,37,42,45,49-50H,12-13,15,17-21H2,1-9H3/b11-10+,25-14+,26-16+/t22-,27-,28+,29+,30-,31+,32-,33+,37+,40+,41-/m1/s1
InChI Key FCYKUTUWVZTVAK-LCPCCJDFSA-N
Popularity 18 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60O17
Molecular Weight 824.90 g/mol
Exact Mass 824.38305044 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 17
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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SCHEMBL17525916
BDBM102423
methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12,25-diacetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(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-5-ylidene]acetate

2D Structure

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2D Structure of Bryostatin 7

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9276 92.76%
Caco-2 - 0.8570 85.70%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6927 69.27%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8032 80.32%
OATP1B3 inhibitior + 0.8694 86.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9701 97.01%
P-glycoprotein inhibitior + 0.7824 78.24%
P-glycoprotein substrate + 0.7320 73.20%
CYP3A4 substrate + 0.7286 72.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.9397 93.97%
CYP2C9 inhibition - 0.9092 90.92%
CYP2C19 inhibition - 0.8827 88.27%
CYP2D6 inhibition - 0.9218 92.18%
CYP1A2 inhibition - 0.9311 93.11%
CYP2C8 inhibition + 0.6755 67.55%
CYP inhibitory promiscuity - 0.9653 96.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5714 57.14%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.6505 65.05%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6864 68.64%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5124 51.24%
skin sensitisation - 0.7625 76.25%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5581 55.81%
Acute Oral Toxicity (c) III 0.3712 37.12%
Estrogen receptor binding + 0.8004 80.04%
Androgen receptor binding + 0.7364 73.64%
Thyroid receptor binding + 0.5836 58.36%
Glucocorticoid receptor binding + 0.8075 80.75%
Aromatase binding + 0.6447 64.47%
PPAR gamma + 0.7798 77.98%
Honey bee toxicity - 0.6224 62.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5249 52.49%
Fish aquatic toxicity + 0.8893 88.93%

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 99.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 98.22% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.21% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 98.08% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.94% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.00% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.65% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.75% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.37% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.07% 86.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.03% 92.29%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.33% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.92% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 86.35% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.05% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.81% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.78% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.66% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 83.93% 90.17%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.35% 99.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.64% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.25% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.49% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.44% 89.50%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 80.11% 92.67%

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 10101973
LOTUS LTS0123768
wikiData Q104393922