Erysubin F

Details

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Internal ID 7b69f026-2ebd-496e-bb4b-5ab58888d56a
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
IUPAC Name 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
SMILES (Canonical) CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3CC=C(C)C)O)O)C
SMILES (Isomeric) CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3CC=C(C)C)O)O)C
InChI InChI=1S/C25H26O4/c1-15(2)5-7-18-13-17(8-11-22(18)26)21-14-29-25-19(9-6-16(3)4)23(27)12-10-20(25)24(21)28/h5-6,8,10-14,26-27H,7,9H2,1-4H3
InChI Key YBJJPNXZVZRDIU-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C25H26O4
Molecular Weight 390.50 g/mol
Exact Mass 390.18310931 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.89
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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CHEMBL2159045
CHEBI:167811
BDBM50394204
7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-8-(3-methyl-2-buten-1-yl)-4H-chromen-4-one
NCGC00380747-01!7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one

2D Structure

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2D Structure of Erysubin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9956 99.56%
Caco-2 - 0.5795 57.95%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8302 83.02%
OATP2B1 inhibitior + 0.5691 56.91%
OATP1B1 inhibitior + 0.9343 93.43%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9572 95.72%
P-glycoprotein inhibitior + 0.7115 71.15%
P-glycoprotein substrate - 0.8562 85.62%
CYP3A4 substrate + 0.5241 52.41%
CYP2C9 substrate - 0.6241 62.41%
CYP2D6 substrate - 0.7799 77.99%
CYP3A4 inhibition - 0.8199 81.99%
CYP2C9 inhibition + 0.9475 94.75%
CYP2C19 inhibition + 0.9425 94.25%
CYP2D6 inhibition - 0.7999 79.99%
CYP1A2 inhibition + 0.8500 85.00%
CYP2C8 inhibition - 0.5597 55.97%
CYP inhibitory promiscuity + 0.9188 91.88%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9613 96.13%
Carcinogenicity (trinary) Non-required 0.6736 67.36%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.5119 51.19%
Skin irritation - 0.7380 73.80%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3874 38.74%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.7479 74.79%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4841 48.41%
Acute Oral Toxicity (c) III 0.6921 69.21%
Estrogen receptor binding + 0.9428 94.28%
Androgen receptor binding + 0.8365 83.65%
Thyroid receptor binding + 0.7407 74.07%
Glucocorticoid receptor binding + 0.8695 86.95%
Aromatase binding + 0.6677 66.77%
PPAR gamma + 0.9276 92.76%
Honey bee toxicity - 0.8470 84.70%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9958 99.58%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 7800 nM
IC50
PMID: 23022281

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.67% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.07% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.35% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.73% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.58% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.56% 97.28%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.53% 96.12%
CHEMBL1951 P21397 Monoamine oxidase A 87.69% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.37% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 85.43% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.45% 94.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.55% 98.11%

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.
Cullen corylifolium
Erythrina addisoniae
Erythrina poeppigiana
Erythrina sacleuxii
Erythrina suberosa
Erythrina variegata

Cross-Links

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PubChem 12051847
NPASS NPC172250
ChEMBL CHEMBL2159045
LOTUS LTS0241765
wikiData Q105345883