PlantaeDB Logo
Login Sign-up

Briarellin b

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

Top
Internal ID f3ce0618-47d6-4704-91d6-f6754a6aff34
Taxonomy Organoheterocyclic compounds > Lactones
IUPAC Name [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-4,14-dihydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O7/c1-6-7-8-9-10-11-22(30)34-21-15-19(29)16(2)14-20-24-23-18(12-13-27(24,4)32)17(3)26(31)35-28(21,5)25(23)33-20/h17-21,23-25,29,32H,2,6-15H2,1,3-5H3/t17-,18+,19-,20+,21-,23+,24+,25+,27-,28+/m1/s1
InChI Key BSGHPVXUHAMISR-FFLVXDDRSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H44O7
Molecular Weight 492.60 g/mol
Exact Mass 492.30870374 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Briarellin b

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9834 98.34%
Caco-2 - 0.6511 65.11%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6809 68.09%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.8287 82.87%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6107 61.07%
P-glycoprotein inhibitior + 0.6321 63.21%
P-glycoprotein substrate + 0.6211 62.11%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition + 0.7471 74.71%
CYP2C9 inhibition - 0.5606 56.06%
CYP2C19 inhibition - 0.6285 62.85%
CYP2D6 inhibition - 0.9381 93.81%
CYP1A2 inhibition - 0.6553 65.53%
CYP2C8 inhibition + 0.6221 62.21%
CYP inhibitory promiscuity - 0.8690 86.90%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5132 51.32%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9245 92.45%
Skin irritation + 0.6095 60.95%
Skin corrosion - 0.9119 91.19%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5402 54.02%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8619 86.19%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.8038 80.38%
Acute Oral Toxicity (c) II 0.3868 38.68%
Estrogen receptor binding + 0.8246 82.46%
Androgen receptor binding + 0.7208 72.08%
Thyroid receptor binding - 0.5375 53.75%
Glucocorticoid receptor binding + 0.7702 77.02%
Aromatase binding + 0.7563 75.63%
PPAR gamma + 0.5403 54.03%
Honey bee toxicity - 0.7688 76.88%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7968 79.68%
Fish aquatic toxicity + 0.9949 99.49%

Targets

Top

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
CHEMBL299 P17252 Protein kinase C alpha 98.43% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.88% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.45% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 94.77% 97.79%
CHEMBL2581 P07339 Cathepsin D 94.52% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.28% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 92.23% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.58% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 89.72% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.25% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.05% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.68% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.17% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.30% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.56% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.93% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.84% 95.56%
CHEMBL1871 P10275 Androgen Receptor 84.77% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.53% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.50% 97.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.49% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.90% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.45% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.15% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.64% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.35% 97.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.27% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.02% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.77% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.16% 95.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.01% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.18% 97.29%

Plants that contains it

Top
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

Top
PubChem 15275616
LOTUS LTS0111960
wikiData Q104403681