PlantaeDB Logo
Login Sign-up

4-[5-[4-[1-(1,3-Benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

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 ed0ad7ea-3586-472c-970a-f3bebf95d928
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
IUPAC Name 4-[5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
SMILES (Canonical) CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC5=C(C=C4)OCO5)O)OC)C
SMILES (Isomeric) CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC5=C(C=C4)OCO5)O)OC)C
InChI InChI=1S/C30H34O8/c1-16-17(2)30(38-29(16)20-6-9-22(31)25(13-20)33-4)21-8-11-24(26(14-21)34-5)37-18(3)28(32)19-7-10-23-27(12-19)36-15-35-23/h6-14,16-18,28-32H,15H2,1-5H3
InChI Key DMGPHVNMUKHTQE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H34O8
Molecular Weight 522.60 g/mol
Exact Mass 522.22536804 g/mol
Topological Polar Surface Area (TPSA) 95.80 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.72
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-[5-[4-[1-(1,3-Benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9762 97.62%
Caco-2 - 0.6959 69.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7929 79.29%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8966 89.66%
OATP1B3 inhibitior + 0.8588 85.88%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7884 78.84%
P-glycoprotein inhibitior + 0.8419 84.19%
P-glycoprotein substrate - 0.6578 65.78%
CYP3A4 substrate + 0.5595 55.95%
CYP2C9 substrate - 0.5858 58.58%
CYP2D6 substrate - 0.6711 67.11%
CYP3A4 inhibition + 0.7369 73.69%
CYP2C9 inhibition + 0.9121 91.21%
CYP2C19 inhibition + 0.8505 85.05%
CYP2D6 inhibition + 0.5308 53.08%
CYP1A2 inhibition + 0.5176 51.76%
CYP2C8 inhibition - 0.7309 73.09%
CYP inhibitory promiscuity + 0.9227 92.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9308 93.08%
Carcinogenicity (trinary) Non-required 0.3623 36.23%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.7975 79.75%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7360 73.60%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8487 84.87%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7051 70.51%
Acute Oral Toxicity (c) III 0.6757 67.57%
Estrogen receptor binding + 0.7951 79.51%
Androgen receptor binding + 0.6536 65.36%
Thyroid receptor binding + 0.6926 69.26%
Glucocorticoid receptor binding + 0.7696 76.96%
Aromatase binding + 0.5577 55.77%
PPAR gamma + 0.7554 75.54%
Honey bee toxicity - 0.7747 77.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9545 95.45%

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 98.43% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.57% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.52% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.56% 89.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.18% 94.80%
CHEMBL4208 P20618 Proteasome component C5 91.60% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.24% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL3438 Q05513 Protein kinase C zeta 90.88% 88.48%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.69% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.51% 96.77%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 89.25% 96.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.97% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.59% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.47% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.76% 97.14%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 86.41% 82.67%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.23% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.04% 95.89%
CHEMBL2535 P11166 Glucose transporter 85.37% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.15% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 83.96% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.71% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.44% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.92% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.96% 90.71%

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.
Saururus chinensis

Cross-Links

Top
PubChem 75277303
LOTUS LTS0236765
wikiData Q104985080