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2(3H)-Furanone, dihydro-4-[(S)-hydroxy[4-[(1R,2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy]-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-

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 2efea704-722e-4467-95d6-bc8fe6ac8710
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans
IUPAC Name 4-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-hydroxymethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILES (Canonical) COC1=C(C=CC(=C1)CC2C(COC2=O)C(C3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)CC2C(COC2=O)C(C3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)O)O
InChI InChI=1S/C30H34O11/c1-37-24-11-16(4-7-21(24)32)10-19-20(15-40-30(19)36)28(34)17-6-9-23(26(13-17)39-3)41-27(14-31)29(35)18-5-8-22(33)25(12-18)38-2/h4-9,11-13,19-20,27-29,31-35H,10,14-15H2,1-3H3
InChI Key HGOIMQDHOKLUIQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34O11
Molecular Weight 570.60 g/mol
Exact Mass 570.21011190 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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2(3H)-Furanone, dihydro-4-[(S)-hydroxy[4-[(1R,2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy]-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-
845890-82-6

2D Structure

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2D Structure of 2(3H)-Furanone, dihydro-4-[(S)-hydroxy[4-[(1R,2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy]-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7608 76.08%
Caco-2 - 0.8164 81.64%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7863 78.63%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.8920 89.20%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7353 73.53%
P-glycoprotein inhibitior + 0.7729 77.29%
P-glycoprotein substrate + 0.6130 61.30%
CYP3A4 substrate + 0.6148 61.48%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.7524 75.24%
CYP3A4 inhibition + 0.5953 59.53%
CYP2C9 inhibition - 0.5884 58.84%
CYP2C19 inhibition - 0.5272 52.72%
CYP2D6 inhibition - 0.9158 91.58%
CYP1A2 inhibition - 0.6315 63.15%
CYP2C8 inhibition + 0.5159 51.59%
CYP inhibitory promiscuity + 0.7039 70.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6601 66.01%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.8712 87.12%
Skin corrosion - 0.9700 97.00%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7601 76.01%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8693 86.93%
Acute Oral Toxicity (c) III 0.6272 62.72%
Estrogen receptor binding + 0.8432 84.32%
Androgen receptor binding + 0.7015 70.15%
Thyroid receptor binding + 0.6604 66.04%
Glucocorticoid receptor binding + 0.7054 70.54%
Aromatase binding - 0.5654 56.54%
PPAR gamma + 0.6634 66.34%
Honey bee toxicity - 0.8250 82.50%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9513 95.13%

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 99.21% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.51% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 97.90% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.76% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.84% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.83% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.83% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.82% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.67% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.55% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.42% 95.89%
CHEMBL2535 P11166 Glucose transporter 88.12% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.34% 99.15%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.83% 97.50%
CHEMBL1255126 O15151 Protein Mdm4 84.81% 90.20%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.03% 86.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.80% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.33% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.17% 89.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.84% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.27% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.62% 92.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.14% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.02% 94.00%

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.
Tsuga heterophylla

Cross-Links

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PubChem 162962444
LOTUS LTS0106602
wikiData Q105027883