Phyllanthusmin A

Details

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Internal ID 08b23960-ef51-472e-9999-f4fbcfcab64a
Taxonomy Lignans, neolignans and related compounds > Arylnaphthalene lignans
IUPAC Name 9-(1,3-benzodioxol-5-yl)-7-hydroxy-4,6-dimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILES (Canonical) COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2C4=CC5=C(C=C4)OCO5)OC)O
SMILES (Isomeric) COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2C4=CC5=C(C=C4)OCO5)OC)O
InChI InChI=1S/C21H16O7/c1-24-16-7-12-11(6-14(16)22)18(10-3-4-15-17(5-10)28-9-27-15)19-13(20(12)25-2)8-26-21(19)23/h3-7,22H,8-9H2,1-2H3
InChI Key FVHSMRDKHFISMB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H16O7
Molecular Weight 380.30 g/mol
Exact Mass 380.08960285 g/mol
Topological Polar Surface Area (TPSA) 83.40 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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SCHEMBL18812556
9-(1,3-benzodioxol-5-yl)-7-hydroxy-4,6-dimethoxy-3H-benzo[f][2]benzofuran-1-one

2D Structure

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2D Structure of Phyllanthusmin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9829 98.29%
Caco-2 + 0.8794 87.94%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7717 77.17%
OATP2B1 inhibitior - 0.8695 86.95%
OATP1B1 inhibitior + 0.9366 93.66%
OATP1B3 inhibitior + 0.9481 94.81%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8031 80.31%
P-glycoprotein inhibitior - 0.4428 44.28%
P-glycoprotein substrate - 0.8779 87.79%
CYP3A4 substrate + 0.5778 57.78%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8332 83.32%
CYP3A4 inhibition + 0.8765 87.65%
CYP2C9 inhibition + 0.9301 93.01%
CYP2C19 inhibition + 0.9038 90.38%
CYP2D6 inhibition - 0.6425 64.25%
CYP1A2 inhibition - 0.7785 77.85%
CYP2C8 inhibition + 0.6009 60.09%
CYP inhibitory promiscuity + 0.8812 88.12%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4099 40.99%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.6023 60.23%
Skin irritation - 0.7884 78.84%
Skin corrosion - 0.9645 96.45%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4590 45.90%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.7043 70.43%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.4735 47.35%
Acute Oral Toxicity (c) III 0.4470 44.70%
Estrogen receptor binding + 0.8943 89.43%
Androgen receptor binding + 0.6990 69.90%
Thyroid receptor binding + 0.6866 68.66%
Glucocorticoid receptor binding + 0.9078 90.78%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7753 77.53%
Honey bee toxicity - 0.8234 82.34%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5349 53.49%
Fish aquatic toxicity + 0.9556 95.56%

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 99.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.41% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.11% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.09% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.74% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.98% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.63% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.18% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.91% 92.62%
CHEMBL2535 P11166 Glucose transporter 91.53% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.48% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.13% 94.80%
CHEMBL1951 P21397 Monoamine oxidase A 90.37% 91.49%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 89.50% 98.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.15% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.14% 96.09%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.89% 80.96%
CHEMBL1907 P15144 Aminopeptidase N 85.71% 93.31%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.65% 95.53%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.48% 82.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.20% 99.23%
CHEMBL4208 P20618 Proteasome component C5 82.92% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.43% 99.17%
CHEMBL3438 Q05513 Protein kinase C zeta 81.31% 88.48%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.37% 85.00%

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.
Phyllanthus oligospermus

Cross-Links

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PubChem 16082065
LOTUS LTS0139877
wikiData Q105002407