Buxifoliadine F

Details

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Internal ID e98249f1-79d2-486d-9b9e-2f2fc7d6502f
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
IUPAC Name 10-hydroxy-5-methoxy-11H-furo[2,3-c]acridin-6-one
SMILES (Canonical) COC1=C2C(=C3C=COC3=C1)NC4=C(C2=O)C=CC=C4O
SMILES (Isomeric) COC1=C2C(=C3C=COC3=C1)NC4=C(C2=O)C=CC=C4O
InChI InChI=1S/C16H11NO4/c1-20-12-7-11-8(5-6-21-11)15-13(12)16(19)9-3-2-4-10(18)14(9)17-15/h2-7,18H,1H3,(H,17,19)
InChI Key BNTZGUBSNBFJJA-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H11NO4
Molecular Weight 281.26 g/mol
Exact Mass 281.06880783 g/mol
Topological Polar Surface Area (TPSA) 71.70 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Buxifoliadine F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9801 98.01%
Caco-2 - 0.5167 51.67%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.6439 64.39%
OATP2B1 inhibitior - 0.7222 72.22%
OATP1B1 inhibitior + 0.9442 94.42%
OATP1B3 inhibitior + 0.9765 97.65%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.6297 62.97%
P-glycoprotein inhibitior - 0.6645 66.45%
P-glycoprotein substrate - 0.6677 66.77%
CYP3A4 substrate + 0.5892 58.92%
CYP2C9 substrate - 0.8114 81.14%
CYP2D6 substrate - 0.8197 81.97%
CYP3A4 inhibition - 0.5607 56.07%
CYP2C9 inhibition - 0.6782 67.82%
CYP2C19 inhibition - 0.5448 54.48%
CYP2D6 inhibition - 0.7183 71.83%
CYP1A2 inhibition + 0.8206 82.06%
CYP2C8 inhibition + 0.5053 50.53%
CYP inhibitory promiscuity - 0.6007 60.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4986 49.86%
Eye corrosion - 0.9914 99.14%
Eye irritation + 0.5824 58.24%
Skin irritation - 0.8479 84.79%
Skin corrosion - 0.9712 97.12%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7694 76.94%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.9046 90.46%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8643 86.43%
Acute Oral Toxicity (c) III 0.7003 70.03%
Estrogen receptor binding + 0.8729 87.29%
Androgen receptor binding + 0.8847 88.47%
Thyroid receptor binding - 0.5077 50.77%
Glucocorticoid receptor binding + 0.9448 94.48%
Aromatase binding + 0.8637 86.37%
PPAR gamma + 0.8638 86.38%
Honey bee toxicity - 0.9022 90.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5251 52.51%
Fish aquatic toxicity - 0.7141 71.41%

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 98.13% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 98.06% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.02% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.88% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.32% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.19% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.15% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.10% 94.00%
CHEMBL2535 P11166 Glucose transporter 93.41% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.54% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.02% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.43% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.00% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.12% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.38% 94.73%
CHEMBL1255126 O15151 Protein Mdm4 85.38% 90.20%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.12% 95.56%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 84.01% 94.03%
CHEMBL210 P07550 Beta-2 adrenergic receptor 83.71% 96.90%
CHEMBL1951 P21397 Monoamine oxidase A 81.55% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.55% 96.00%

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.
Atalantia buxifolia

Cross-Links

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PubChem 10564756
NPASS NPC193591
LOTUS LTS0234501
wikiData Q105278517