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2-[[1-(4-Hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 5a816e8b-6234-49ee-a43c-d9600ae1cad0
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 2-[[1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)CO)COC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)CO)COC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C34H48O18/c1-45-17-6-14(7-18(46-2)24(17)38)22-16(12-49-33-29(43)27(41)25(39)20(10-36)50-33)15(9-35)5-13-8-19(47-3)31(32(48-4)23(13)22)52-34-30(44)28(42)26(40)21(11-37)51-34/h6-8,15-16,20-22,25-30,33-44H,5,9-12H2,1-4H3
InChI Key OFAIGYRIUJNALN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O18
Molecular Weight 744.70 g/mol
Exact Mass 744.28406468 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.67
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[1-(4-Hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6219 62.19%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5822 58.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8437 84.37%
OATP1B3 inhibitior + 0.9665 96.65%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7084 70.84%
P-glycoprotein inhibitior + 0.5758 57.58%
P-glycoprotein substrate - 0.6104 61.04%
CYP3A4 substrate + 0.6305 63.05%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.7492 74.92%
CYP3A4 inhibition - 0.9448 94.48%
CYP2C9 inhibition - 0.9175 91.75%
CYP2C19 inhibition - 0.8651 86.51%
CYP2D6 inhibition - 0.9352 93.52%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition + 0.6238 62.38%
CYP inhibitory promiscuity - 0.7267 72.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6302 63.02%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.8487 84.87%
Skin corrosion - 0.9604 96.04%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8164 81.64%
Micronuclear + 0.6059 60.59%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9266 92.66%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.9296 92.96%
Acute Oral Toxicity (c) III 0.6732 67.32%
Estrogen receptor binding + 0.8044 80.44%
Androgen receptor binding + 0.6457 64.57%
Thyroid receptor binding + 0.5158 51.58%
Glucocorticoid receptor binding + 0.6157 61.57%
Aromatase binding + 0.5823 58.23%
PPAR gamma + 0.6597 65.97%
Honey bee toxicity - 0.7880 78.80%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8050 80.50%

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 99.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.70% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.79% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.25% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.56% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.24% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.64% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.38% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.57% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.92% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.29% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 85.73% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.53% 92.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.19% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.01% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.86% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.66% 96.61%

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 78138266
LOTUS LTS0132778
wikiData Q105190760