radulifolin C

Details

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Internal ID 4ceb9176-2c64-4b83-b108-40732ed0356f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
IUPAC Name (4S)-6-hydroxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one
SMILES (Canonical) CC1C2=C(C(=O)C3=C1C(=C(C=C3)O)C)OC=C2C
SMILES (Isomeric) C[C@@H]1C2=C(C(=O)C3=C1C(=C(C=C3)O)C)OC=C2C
InChI InChI=1S/C15H14O3/c1-7-6-18-15-12(7)9(3)13-8(2)11(16)5-4-10(13)14(15)17/h4-6,9,16H,1-3H3/t9-/m1/s1
InChI Key BCLBUXXKJTVORM-SECBINFHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H14O3
Molecular Weight 242.27 g/mol
Exact Mass 242.094294304 g/mol
Topological Polar Surface Area (TPSA) 50.40 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.30
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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CHEMBL476891

2D Structure

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2D Structure of radulifolin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7813 78.13%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.7899 78.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9236 92.36%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8730 87.30%
P-glycoprotein inhibitior - 0.9172 91.72%
P-glycoprotein substrate - 0.8652 86.52%
CYP3A4 substrate + 0.5129 51.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8233 82.33%
CYP3A4 inhibition - 0.7621 76.21%
CYP2C9 inhibition - 0.5866 58.66%
CYP2C19 inhibition + 0.5110 51.10%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition + 0.9870 98.70%
CYP2C8 inhibition - 0.7747 77.47%
CYP inhibitory promiscuity + 0.6714 67.14%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Warning 0.4058 40.58%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.8849 88.49%
Skin irritation - 0.5301 53.01%
Skin corrosion - 0.9776 97.76%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7739 77.39%
Micronuclear + 0.7059 70.59%
Hepatotoxicity - 0.5037 50.37%
skin sensitisation - 0.6785 67.85%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6689 66.89%
Acute Oral Toxicity (c) III 0.6839 68.39%
Estrogen receptor binding + 0.6579 65.79%
Androgen receptor binding + 0.6809 68.09%
Thyroid receptor binding - 0.5365 53.65%
Glucocorticoid receptor binding + 0.5980 59.80%
Aromatase binding + 0.6227 62.27%
PPAR gamma + 0.5908 59.08%
Honey bee toxicity - 0.9609 96.09%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9658 96.58%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.48% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.42% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.99% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.23% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.13% 91.11%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.39% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.54% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.90% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.83% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.73% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 82.33% 94.73%

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.
Psacalium radulifolium

Cross-Links

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PubChem 10824069
LOTUS LTS0060523
wikiData Q104923474