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(S)-1,3-benzodioxol-5-yl-[(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol

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 e70b9395-5cd9-41d8-aec3-567b933fb055
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans
IUPAC Name (S)-1,3-benzodioxol-5-yl-[(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H24O6/c1-23-17-5-3-13(8-19(17)24-2)7-15-10-25-11-16(15)21(22)14-4-6-18-20(9-14)27-12-26-18/h3-6,8-9,15-16,21-22H,7,10-12H2,1-2H3/t15-,16-,21-/m1/s1
InChI Key FYOTVUDLKBICQX-WHSLLNHNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H24O6
Molecular Weight 372.40 g/mol
Exact Mass 372.15728848 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (S)-1,3-benzodioxol-5-yl-[(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9603 96.03%
Caco-2 + 0.7121 71.21%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7310 73.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9036 90.36%
OATP1B3 inhibitior + 0.9584 95.84%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9152 91.52%
P-glycoprotein inhibitior + 0.7319 73.19%
P-glycoprotein substrate - 0.5674 56.74%
CYP3A4 substrate + 0.5524 55.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4301 43.01%
CYP3A4 inhibition + 0.9034 90.34%
CYP2C9 inhibition + 0.7918 79.18%
CYP2C19 inhibition + 0.8812 88.12%
CYP2D6 inhibition - 0.5170 51.70%
CYP1A2 inhibition - 0.5576 55.76%
CYP2C8 inhibition + 0.4802 48.02%
CYP inhibitory promiscuity + 0.7915 79.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4750 47.50%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.8010 80.10%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8095 80.95%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7288 72.88%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8608 86.08%
Acute Oral Toxicity (c) III 0.5032 50.32%
Estrogen receptor binding + 0.7614 76.14%
Androgen receptor binding + 0.6944 69.44%
Thyroid receptor binding + 0.5757 57.57%
Glucocorticoid receptor binding + 0.6617 66.17%
Aromatase binding - 0.6088 60.88%
PPAR gamma + 0.5403 54.03%
Honey bee toxicity - 0.7651 76.51%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9732 97.32%

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 99.16% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.55% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.48% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.39% 94.45%
CHEMBL261 P00915 Carbonic anhydrase I 94.40% 96.76%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.09% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.75% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.49% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.04% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.40% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.69% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.28% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.63% 89.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.16% 89.62%
CHEMBL5747 Q92793 CREB-binding protein 86.56% 95.12%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.56% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.22% 97.09%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.94% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.66% 97.14%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.67% 92.68%
CHEMBL2535 P11166 Glucose transporter 82.18% 98.75%
CHEMBL4208 P20618 Proteasome component C5 81.90% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.53% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.36% 86.92%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.27% 97.31%

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.
There are no matching plants.

Cross-Links

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PubChem 11100766
LOTUS LTS0244545
wikiData Q105004616