PlantaeDB Logo
Login Sign-up

methyl (E,3R)-4-formyl-3-[[(1'S,2R,2'R,4R)-7'-hydroxy-1'-(4-hydroxy-3-methoxyphenyl)-2'-(hydroxymethyl)-6'-methoxyspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-2-yl]methyl]hex-4-enoate

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 771ca4a8-d5d3-41a5-be2c-687ebaf6561c
Taxonomy Lignans, neolignans and related compounds > Aryltetralin lignans
IUPAC Name methyl (E,3R)-4-formyl-3-[[(1'S,2R,2'R,4R)-7'-hydroxy-1'-(4-hydroxy-3-methoxyphenyl)-2'-(hydroxymethyl)-6'-methoxyspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-2-yl]methyl]hex-4-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H36O10/c1-5-17(14-31)19(10-27(35)38-4)11-28-39-16-30(40-28)13-20-9-26(37-3)24(34)12-21(20)29(22(30)15-32)18-6-7-23(33)25(8-18)36-2/h5-9,12,14,19,22,28-29,32-34H,10-11,13,15-16H2,1-4H3/b17-5-/t19-,22-,28+,29-,30-/m0/s1
InChI Key IMJBKONVJSSZPF-QGCVJHOHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H36O10
Molecular Weight 556.60 g/mol
Exact Mass 556.23084734 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.24
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl (E,3R)-4-formyl-3-[[(1'S,2R,2'R,4R)-7'-hydroxy-1'-(4-hydroxy-3-methoxyphenyl)-2'-(hydroxymethyl)-6'-methoxyspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-2-yl]methyl]hex-4-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9670 96.70%
Caco-2 - 0.7662 76.62%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8108 81.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9206 92.06%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9703 97.03%
P-glycoprotein inhibitior + 0.8285 82.85%
P-glycoprotein substrate + 0.6434 64.34%
CYP3A4 substrate + 0.6826 68.26%
CYP2C9 substrate - 0.8059 80.59%
CYP2D6 substrate - 0.8680 86.80%
CYP3A4 inhibition + 0.5074 50.74%
CYP2C9 inhibition - 0.7466 74.66%
CYP2C19 inhibition - 0.7313 73.13%
CYP2D6 inhibition - 0.9449 94.49%
CYP1A2 inhibition - 0.8300 83.00%
CYP2C8 inhibition + 0.7294 72.94%
CYP inhibitory promiscuity + 0.5166 51.66%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4576 45.76%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9265 92.65%
Skin irritation - 0.7718 77.18%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8787 87.87%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.7198 71.98%
skin sensitisation - 0.8207 82.07%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6623 66.23%
Acute Oral Toxicity (c) I 0.4997 49.97%
Estrogen receptor binding + 0.8825 88.25%
Androgen receptor binding + 0.7116 71.16%
Thyroid receptor binding + 0.6439 64.39%
Glucocorticoid receptor binding + 0.8849 88.49%
Aromatase binding + 0.6129 61.29%
PPAR gamma + 0.6071 60.71%
Honey bee toxicity - 0.7348 73.48%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9959 99.59%

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 99.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.98% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.51% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.26% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.62% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.77% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 92.46% 91.19%
CHEMBL2581 P07339 Cathepsin D 92.11% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.32% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.99% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.21% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.00% 89.00%
CHEMBL5028 O14672 ADAM10 85.94% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.81% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.31% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.55% 97.28%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.38% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.83% 91.07%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.82% 89.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.71% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.52% 95.89%

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.
Ilex pubescens

Cross-Links

Top
PubChem 163188076
LOTUS LTS0126784
wikiData Q105115702