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Penicifuran C

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 04e996da-fb45-476a-bb2d-3c5de0c576a7
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 5,7-dihydroxy-2-methyl-1-benzofuran-3-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H8O4/c1-5-8(4-11)7-2-6(12)3-9(13)10(7)14-5/h2-4,12-13H,1H3
InChI Key HOCYKFPTKPRXCI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H8O4
Molecular Weight 192.17 g/mol
Exact Mass 192.04225873 g/mol
Topological Polar Surface Area (TPSA) 70.70 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.96
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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CHEMBL2332667

2D Structure

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2D Structure of Penicifuran C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9789 97.89%
Caco-2 + 0.4938 49.38%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6484 64.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9254 92.54%
P-glycoprotein inhibitior - 0.9418 94.18%
P-glycoprotein substrate - 0.9425 94.25%
CYP3A4 substrate - 0.5917 59.17%
CYP2C9 substrate - 0.6485 64.85%
CYP2D6 substrate - 0.8423 84.23%
CYP3A4 inhibition - 0.6829 68.29%
CYP2C9 inhibition - 0.5673 56.73%
CYP2C19 inhibition - 0.6191 61.91%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition + 0.9431 94.31%
CYP2C8 inhibition - 0.6282 62.82%
CYP inhibitory promiscuity + 0.6643 66.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5407 54.07%
Eye corrosion - 0.9580 95.80%
Eye irritation + 0.9862 98.62%
Skin irritation + 0.6225 62.25%
Skin corrosion - 0.8808 88.08%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6696 66.96%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.5785 57.85%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.4504 45.04%
Acute Oral Toxicity (c) III 0.6435 64.35%
Estrogen receptor binding - 0.5081 50.81%
Androgen receptor binding + 0.6013 60.13%
Thyroid receptor binding - 0.6355 63.55%
Glucocorticoid receptor binding + 0.6360 63.60%
Aromatase binding - 0.7047 70.47%
PPAR gamma - 0.6053 60.53%
Honey bee toxicity - 0.8875 88.75%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9033 90.33%

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
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 97.52% 98.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.14% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.24% 94.73%
CHEMBL3194 P02766 Transthyretin 91.68% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.23% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.63% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 85.50% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.41% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.22% 93.65%

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 71664852
LOTUS LTS0261523
wikiData Q105109892