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3-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one

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 919337df-f193-484f-8036-4f7e166b29c0
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 3-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
SMILES (Canonical) COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)OC)C4C5COC(=O)C5CO4
SMILES (Isomeric) COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)OC)C4C5COC(=O)C5CO4
InChI InChI=1S/C25H34O15/c1-33-13-3-10(18-11-6-36-22(31)12(11)7-35-18)4-14(34-2)19(13)39-23-20(17(29)16(28)15(5-26)38-23)40-24-21(30)25(32,8-27)9-37-24/h3-4,11-12,15-18,20-21,23-24,26-30,32H,5-9H2,1-2H3
InChI Key GSCMIJSOKLPTFF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O15
Molecular Weight 574.50 g/mol
Exact Mass 574.18977037 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -2.79
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7337 73.37%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7081 70.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8771 87.71%
OATP1B3 inhibitior + 0.9616 96.16%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5068 50.68%
P-glycoprotein inhibitior - 0.5304 53.04%
P-glycoprotein substrate - 0.6020 60.20%
CYP3A4 substrate + 0.6820 68.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition - 0.8455 84.55%
CYP2C9 inhibition - 0.9230 92.30%
CYP2C19 inhibition - 0.8443 84.43%
CYP2D6 inhibition - 0.9130 91.30%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition + 0.4749 47.49%
CYP inhibitory promiscuity - 0.8430 84.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5998 59.98%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9268 92.68%
Skin irritation - 0.8125 81.25%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6378 63.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7353 73.53%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5906 59.06%
skin sensitisation - 0.8719 87.19%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6617 66.17%
Acute Oral Toxicity (c) III 0.5634 56.34%
Estrogen receptor binding + 0.7323 73.23%
Androgen receptor binding + 0.6648 66.48%
Thyroid receptor binding - 0.4941 49.41%
Glucocorticoid receptor binding + 0.6416 64.16%
Aromatase binding + 0.5308 53.08%
PPAR gamma + 0.6791 67.91%
Honey bee toxicity - 0.6664 66.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8249 82.49%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.33% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.66% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.92% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.73% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.37% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 92.91% 92.98%
CHEMBL226 P30542 Adenosine A1 receptor 92.88% 95.93%
CHEMBL2581 P07339 Cathepsin D 91.92% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.59% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.13% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.07% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.70% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.52% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.81% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.12% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 84.22% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.16% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.12% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.80% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.79% 97.36%
CHEMBL4581 P52732 Kinesin-like protein 1 80.46% 93.18%

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.
Albizia julibrissin

Cross-Links

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PubChem 162955828
LOTUS LTS0260414
wikiData Q105017031