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Brevenal acetal

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 f9f8861b-7d0c-4a40-aae3-981cb6c02321
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3/b12-11-,26-15+,27-23+/t28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41+/m0/s1
InChI Key HRNWVGKQBDQUKC-FCSBDKPNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O9
Molecular Weight 703.00 g/mol
Exact Mass 702.47068368 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.90
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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CHEMBL486446

2D Structure

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2D Structure of Brevenal acetal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9190 91.90%
Caco-2 - 0.8529 85.29%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5400 54.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.8397 83.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8991 89.91%
P-glycoprotein inhibitior + 0.7781 77.81%
P-glycoprotein substrate + 0.7050 70.50%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8134 81.34%
CYP3A4 inhibition - 0.8492 84.92%
CYP2C9 inhibition - 0.8310 83.10%
CYP2C19 inhibition - 0.7639 76.39%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.7862 78.62%
CYP2C8 inhibition + 0.7087 70.87%
CYP inhibitory promiscuity - 0.9313 93.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6665 66.65%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.5421 54.21%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7601 76.01%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.6329 63.29%
skin sensitisation - 0.8352 83.52%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.5725 57.25%
Acute Oral Toxicity (c) I 0.3421 34.21%
Estrogen receptor binding + 0.7552 75.52%
Androgen receptor binding + 0.7086 70.86%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7058 70.58%
Aromatase binding + 0.6666 66.66%
PPAR gamma + 0.7115 71.15%
Honey bee toxicity - 0.5153 51.53%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9605 96.05%

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 97.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.32% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.57% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.67% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.72% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.50% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.33% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.81% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 89.44% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.61% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 88.51% 97.79%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.32% 97.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.66% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 87.52% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.41% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.41% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 86.83% 98.03%
CHEMBL233 P35372 Mu opioid receptor 86.79% 97.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.55% 95.58%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.86% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.52% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 85.39% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.63% 89.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.44% 97.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.61% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.48% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.34% 89.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.19% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.17% 97.28%
CHEMBL1871 P10275 Androgen Receptor 82.69% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.65% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.65% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.44% 92.86%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.97% 97.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.58% 95.71%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.48% 94.97%

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 11239456
LOTUS LTS0134322
wikiData Q104924508