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5-[2-[4-[5-(1,3-Benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-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

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Internal ID 0a048753-812b-4d68-b679-0d00c3f943fa
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
IUPAC Name 5-[2-[4-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol
SMILES (Canonical) CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)O)O)OC)C
SMILES (Isomeric) CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)O)O)OC)C
InChI InChI=1S/C30H34O8/c1-16-17(2)30(21-7-10-24-27(14-21)36-15-35-24)38-29(16)20-8-11-25(26(13-20)34-5)37-18(3)28(32)19-6-9-23(33-4)22(31)12-19/h6-14,16-18,28-32H,15H2,1-5H3
InChI Key UDWINLZYCCTMBM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

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There are no found synonyms.

2D Structure

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2D Structure of 5-[2-[4-[5-(1,3-Benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9762 97.62%
Caco-2 - 0.7209 72.09%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7929 79.29%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8918 89.18%
OATP1B3 inhibitior + 0.8588 85.88%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7815 78.15%
P-glycoprotein inhibitior + 0.8379 83.79%
P-glycoprotein substrate - 0.6492 64.92%
CYP3A4 substrate + 0.5655 56.55%
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 - 0.7496 74.96%
CYP inhibitory promiscuity + 0.9227 92.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9308 93.08%
Carcinogenicity (trinary) Non-required 0.3623 36.23%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.7975 79.75%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7406 74.06%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.8125 81.25%
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 - 0.6683 66.83%
Acute Oral Toxicity (c) III 0.6757 67.57%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.6301 63.01%
Thyroid receptor binding + 0.6527 65.27%
Glucocorticoid receptor binding + 0.7546 75.46%
Aromatase binding + 0.5243 52.43%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.7636 76.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9545 95.45%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.27% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.88% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.23% 94.45%
CHEMBL4208 P20618 Proteasome component C5 90.40% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.35% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.96% 96.77%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.57% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.28% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.66% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.61% 86.33%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 88.45% 82.67%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.59% 93.99%
CHEMBL3438 Q05513 Protein kinase C zeta 87.34% 88.48%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.28% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.11% 100.00%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 87.05% 96.86%
CHEMBL2535 P11166 Glucose transporter 86.66% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.13% 89.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.71% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.69% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.80% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.50% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 83.36% 94.73%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.54% 96.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.03% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.66% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.44% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.34% 97.33%

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.
Saururus chinensis

Cross-Links

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PubChem 85148796
LOTUS LTS0060698
wikiData Q105270553