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Palmaerin 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

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Internal ID fcc6f3a4-4ddf-42af-b2cf-704ffa9fb0e2
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name (3R)-5,7-dibromo-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H8Br2O4/c1-3-2-4-5(10(15)16-3)8(13)7(12)9(14)6(4)11/h3,13-14H,2H2,1H3/t3-/m1/s1
InChI Key UVCOWJRDRUGLFA-GSVOUGTGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C10H8Br2O4
Molecular Weight 351.98 g/mol
Exact Mass 351.87688 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Palmaerin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9201 92.01%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5386 53.86%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior + 0.8956 89.56%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9283 92.83%
P-glycoprotein inhibitior - 0.9293 92.93%
P-glycoprotein substrate - 0.9292 92.92%
CYP3A4 substrate - 0.5072 50.72%
CYP2C9 substrate + 0.6178 61.78%
CYP2D6 substrate - 0.8460 84.60%
CYP3A4 inhibition + 0.7571 75.71%
CYP2C9 inhibition + 0.7379 73.79%
CYP2C19 inhibition - 0.8585 85.85%
CYP2D6 inhibition - 0.8174 81.74%
CYP1A2 inhibition - 0.5955 59.55%
CYP2C8 inhibition - 0.9113 91.13%
CYP inhibitory promiscuity - 0.5441 54.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8891 88.91%
Carcinogenicity (trinary) Danger 0.4624 46.24%
Eye corrosion - 0.9721 97.21%
Eye irritation + 0.9749 97.49%
Skin irritation - 0.6160 61.60%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5806 58.06%
Micronuclear + 0.6907 69.07%
Hepatotoxicity + 0.7335 73.35%
skin sensitisation - 0.7749 77.49%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5572 55.72%
Acute Oral Toxicity (c) I 0.4443 44.43%
Estrogen receptor binding + 0.6904 69.04%
Androgen receptor binding - 0.5207 52.07%
Thyroid receptor binding - 0.5528 55.28%
Glucocorticoid receptor binding + 0.7080 70.80%
Aromatase binding - 0.6623 66.23%
PPAR gamma - 0.5112 51.12%
Honey bee toxicity - 0.9089 90.89%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5350 53.50%
Fish aquatic toxicity + 0.9671 96.71%

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 97.39% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.88% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.18% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.50% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 87.18% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.44% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.90% 94.00%

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 71816392
LOTUS LTS0247234
wikiData Q105279754