Radulannin L

Details

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Internal ID 04f9d41b-8171-48ea-a050-944ebbc17c66
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name 8-[2-(2-hydroxyphenyl)ethyl]-3-methyl-2,5-dihydro-1-benzoxepin-6-ol
SMILES (Canonical) CC1=CCC2=C(C=C(C=C2OC1)CCC3=CC=CC=C3O)O
SMILES (Isomeric) CC1=CCC2=C(C=C(C=C2OC1)CCC3=CC=CC=C3O)O
InChI InChI=1S/C19H20O3/c1-13-6-9-16-18(21)10-14(11-19(16)22-12-13)7-8-15-4-2-3-5-17(15)20/h2-6,10-11,20-21H,7-9,12H2,1H3
InChI Key TVVIOELGHGBQLO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H20O3
Molecular Weight 296.40 g/mol
Exact Mass 296.14124450 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEMBL4473474
CHEBI:195303
8-[2-(2-hydroxyphenyl)ethyl]-3-methyl-2,5-dihydro-1-benzoxepin-6-ol

2D Structure

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2D Structure of Radulannin L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.5928 59.28%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7489 74.89%
OATP2B1 inhibitior - 0.8495 84.95%
OATP1B1 inhibitior + 0.9434 94.34%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7572 75.72%
P-glycoprotein inhibitior - 0.5766 57.66%
P-glycoprotein substrate - 0.7624 76.24%
CYP3A4 substrate + 0.5523 55.23%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition + 0.5350 53.50%
CYP2C19 inhibition + 0.8055 80.55%
CYP2D6 inhibition - 0.6850 68.50%
CYP1A2 inhibition + 0.8998 89.98%
CYP2C8 inhibition - 0.5886 58.86%
CYP inhibitory promiscuity + 0.8040 80.40%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6345 63.45%
Eye corrosion - 0.9866 98.66%
Eye irritation + 0.6898 68.98%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7264 72.64%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6177 61.77%
skin sensitisation - 0.7409 74.09%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5234 52.34%
Acute Oral Toxicity (c) III 0.4017 40.17%
Estrogen receptor binding + 0.8571 85.71%
Androgen receptor binding + 0.8550 85.50%
Thyroid receptor binding + 0.5994 59.94%
Glucocorticoid receptor binding + 0.7006 70.06%
Aromatase binding + 0.6239 62.39%
PPAR gamma + 0.8804 88.04%
Honey bee toxicity - 0.9093 90.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.28% 91.11%
CHEMBL240 Q12809 HERG 97.86% 89.76%
CHEMBL2581 P07339 Cathepsin D 94.19% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.41% 94.73%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.11% 93.99%
CHEMBL5805 Q9NR97 Toll-like receptor 8 90.09% 96.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.98% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.35% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.55% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.71% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.10% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.14% 90.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.12% 93.81%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.06% 96.95%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 81.06% 96.42%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.05% 96.37%

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.
Radula complanata

Cross-Links

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PubChem 14805961
LOTUS LTS0105551
wikiData Q105265571