PlantaeDB Logo
Login Sign-up

Foeniculoside IV

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

Top
Internal ID 79051cde-c74b-4034-acca-d8f6c2c160af
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 2-[3-hydroxy-5-[2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=C7C(C(OC7=CC(=C6)OC8C(C(C(C(O8)CO)O)O)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)OC1C(C(C(C(O1)CO)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=C7C(C(OC7=CC(=C6)OC8C(C(C(C(O8)CO)O)O)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)OC1C(C(C(C(O1)CO)O)O)O)O)O
InChI InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2/b4-1+
InChI Key OERCOQRGXRNZRU-DAFODLJHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C60H62O24
Molecular Weight 1167.10 g/mol
Exact Mass 1166.36310284 g/mol
Topological Polar Surface Area (TPSA) 398.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.75
H-Bond Acceptor 24
H-Bond Donor 16
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Foeniculoside IV

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5892 58.92%
Caco-2 - 0.8799 87.99%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6106 61.06%
OATP2B1 inhibitior - 0.8509 85.09%
OATP1B1 inhibitior + 0.8279 82.79%
OATP1B3 inhibitior + 0.9649 96.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8944 89.44%
P-glycoprotein inhibitior + 0.7078 70.78%
P-glycoprotein substrate - 0.7147 71.47%
CYP3A4 substrate + 0.6513 65.13%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.8014 80.14%
CYP3A4 inhibition - 0.8884 88.84%
CYP2C9 inhibition - 0.8675 86.75%
CYP2C19 inhibition - 0.7045 70.45%
CYP2D6 inhibition - 0.8053 80.53%
CYP1A2 inhibition - 0.8621 86.21%
CYP2C8 inhibition + 0.7975 79.75%
CYP inhibitory promiscuity + 0.6287 62.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5320 53.20%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.8137 81.37%
Skin corrosion - 0.9545 95.45%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8765 87.65%
Micronuclear + 0.6459 64.59%
Hepatotoxicity - 0.8269 82.69%
skin sensitisation - 0.8530 85.30%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5997 59.97%
Acute Oral Toxicity (c) III 0.5369 53.69%
Estrogen receptor binding + 0.7802 78.02%
Androgen receptor binding + 0.6903 69.03%
Thyroid receptor binding + 0.5483 54.83%
Glucocorticoid receptor binding - 0.5590 55.90%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7500 75.00%
Honey bee toxicity - 0.6549 65.49%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9041 90.41%

Targets

Top

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 99.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.26% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.50% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.59% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.46% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.12% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.52% 86.92%
CHEMBL2581 P07339 Cathepsin D 90.31% 98.95%
CHEMBL3194 P02766 Transthyretin 89.96% 90.71%
CHEMBL242 Q92731 Estrogen receptor beta 89.86% 98.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.36% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.34% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.51% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.58% 91.71%
CHEMBL226 P30542 Adenosine A1 receptor 85.54% 95.93%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.97% 89.67%
CHEMBL206 P03372 Estrogen receptor alpha 83.90% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.79% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.02% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.89% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.50% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.41% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.12% 94.45%

Plants that contains it

Top
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.
Foeniculum vulgare

Cross-Links

Top
PubChem 131752778
LOTUS LTS0174624
wikiData Q105190475