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[6-[4-[[5-[4-[2,3-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-3,5-dimethoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 edbcd06d-9842-4f0d-9528-3780a457ce35
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name [6-[4-[[5-[4-[2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-3,5-dimethoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H68O24/c1-70-40-18-30(9-13-37(40)62)11-15-49(65)78-29-48-58(81-50(66)16-12-31-10-14-38(63)41(19-31)71-2)52(68)53(69)59(80-48)83-57-44(74-5)20-32(21-45(57)75-6)17-35-28-79-54(36(35)26-60)33-24-46(76-7)56(47(25-33)77-8)82-55(39(64)27-61)34-22-42(72-3)51(67)43(23-34)73-4/h9-16,18-25,35-36,39,48,52-55,58-64,67-69H,17,26-29H2,1-8H3
InChI Key NBVFZDCKZUKQGQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H68O24
Molecular Weight 1161.20 g/mol
Exact Mass 1160.41005303 g/mol
Topological Polar Surface Area (TPSA) 325.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 24
H-Bond Donor 8
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[4-[[5-[4-[2,3-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-3,5-dimethoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6880 68.80%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8450 84.50%
OATP2B1 inhibitior - 0.7227 72.27%
OATP1B1 inhibitior + 0.8163 81.63%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9553 95.53%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.6848 68.48%
CYP3A4 substrate + 0.7325 73.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8602 86.02%
CYP3A4 inhibition - 0.5485 54.85%
CYP2C9 inhibition - 0.8062 80.62%
CYP2C19 inhibition - 0.7601 76.01%
CYP2D6 inhibition - 0.9029 90.29%
CYP1A2 inhibition - 0.8599 85.99%
CYP2C8 inhibition + 0.8212 82.12%
CYP inhibitory promiscuity - 0.7032 70.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6042 60.42%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.8515 85.15%
Skin corrosion - 0.9568 95.68%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7674 76.74%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9638 96.38%
Acute Oral Toxicity (c) III 0.6171 61.71%
Estrogen receptor binding + 0.7346 73.46%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding + 0.6290 62.90%
Glucocorticoid receptor binding + 0.7391 73.91%
Aromatase binding + 0.6285 62.85%
PPAR gamma + 0.7886 78.86%
Honey bee toxicity - 0.7198 71.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9696 96.96%

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 99.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.47% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.40% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.37% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.89% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.06% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.20% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.83% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.96% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.06% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.45% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.63% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.38% 95.89%
CHEMBL4208 P20618 Proteasome component C5 89.53% 90.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.52% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 88.41% 94.73%
CHEMBL4581 P52732 Kinesin-like protein 1 87.68% 93.18%
CHEMBL204 P00734 Thrombin 85.55% 96.01%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.32% 89.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.97% 99.15%
CHEMBL3194 P02766 Transthyretin 82.35% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.01% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.92% 95.89%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.44% 92.68%

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.
Brucea javanica

Cross-Links

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PubChem 163014348
LOTUS LTS0130866
wikiData Q105177014