Erycebenin E

Details

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Internal ID 441bc8a7-9d70-4c63-8c2a-2f66f57cd03b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name 2-[(2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-5-methoxyphenol
SMILES (Canonical) COC1=CC(=C(C=C1)C2CCC3=C(O2)C=C(C=C3OC)OC)O
SMILES (Isomeric) COC1=CC(=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3OC)OC)O
InChI InChI=1S/C18H20O5/c1-20-11-4-5-13(15(19)8-11)16-7-6-14-17(22-3)9-12(21-2)10-18(14)23-16/h4-5,8-10,16,19H,6-7H2,1-3H3/t16-/m0/s1
InChI Key JCLYSCYJVYARSD-INIZCTEOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H20O5
Molecular Weight 316.30 g/mol
Exact Mass 316.13107373 g/mol
Topological Polar Surface Area (TPSA) 57.20 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.48
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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Erycibenin E
CHEMBL241569
2-[(2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-5-methoxyphenol

2D Structure

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2D Structure of Erycebenin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9505 95.05%
Caco-2 + 0.8043 80.43%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7877 78.77%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.9461 94.61%
OATP1B3 inhibitior + 0.9819 98.19%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6163 61.63%
P-glycoprotein inhibitior - 0.5360 53.60%
P-glycoprotein substrate - 0.7724 77.24%
CYP3A4 substrate + 0.5919 59.19%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate + 0.6029 60.29%
CYP3A4 inhibition - 0.7766 77.66%
CYP2C9 inhibition - 0.6394 63.94%
CYP2C19 inhibition + 0.5982 59.82%
CYP2D6 inhibition - 0.8564 85.64%
CYP1A2 inhibition + 0.7855 78.55%
CYP2C8 inhibition + 0.5713 57.13%
CYP inhibitory promiscuity + 0.6257 62.57%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6041 60.41%
Eye corrosion - 0.9876 98.76%
Eye irritation + 0.5233 52.33%
Skin irritation - 0.7726 77.26%
Skin corrosion - 0.9536 95.36%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5730 57.30%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9225 92.25%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6367 63.67%
Acute Oral Toxicity (c) III 0.4524 45.24%
Estrogen receptor binding + 0.6263 62.63%
Androgen receptor binding + 0.5344 53.44%
Thyroid receptor binding + 0.7775 77.75%
Glucocorticoid receptor binding + 0.7742 77.42%
Aromatase binding - 0.6613 66.13%
PPAR gamma + 0.6595 65.95%
Honey bee toxicity - 0.9275 92.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.7107 71.07%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.76% 95.56%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.67% 91.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.46% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.25% 99.15%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.69% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.41% 93.40%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.37% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.76% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.40% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.02% 94.00%
CHEMBL2535 P11166 Glucose transporter 88.25% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.21% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.81% 86.33%
CHEMBL4208 P20618 Proteasome component C5 86.65% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.58% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.31% 93.99%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.82% 99.18%
CHEMBL1907 P15144 Aminopeptidase N 84.26% 93.31%
CHEMBL2056 P21728 Dopamine D1 receptor 83.55% 91.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.66% 95.78%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.75% 82.67%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.62% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.38% 91.03%

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.
Erycibe expansa
Hunteria zeylanica

Cross-Links

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PubChem 16093658
NPASS NPC38761
ChEMBL CHEMBL241569
LOTUS LTS0165367
wikiData Q105035832