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2-[4-[6-[4-[1-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-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 c8e913d4-00dc-47d2-90ae-656a098d9e5a
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 2-[4-[6-[4-[1-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC(CO)C(C6=CC(=C(C(=C6)OC)OC7C(C(C(C(O7)CO)O)O)O)OC)O)OC
SMILES (Isomeric) COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC(CO)C(C6=CC(=C(C(=C6)OC)OC7C(C(C(C(O7)CO)O)O)O)OC)O)OC
InChI InChI=1S/C45H60O23/c1-56-23-7-18(8-24(57-2)42(23)67-44-37(54)35(52)33(50)30(14-47)65-44)32(49)29(13-46)64-41-25(58-3)9-19(10-26(41)59-4)39-21-16-63-40(22(21)17-62-39)20-11-27(60-5)43(28(12-20)61-6)68-45-38(55)36(53)34(51)31(15-48)66-45/h7-12,21-22,29-40,44-55H,13-17H2,1-6H3
InChI Key ZMXVXNLFOWGKJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H60O23
Molecular Weight 968.90 g/mol
Exact Mass 968.35253816 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.36
H-Bond Acceptor 23
H-Bond Donor 10
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[6-[4-[1-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-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 + 0.5448 54.48%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7094 70.94%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8849 88.49%
OATP1B3 inhibitior + 0.9657 96.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8828 88.28%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate - 0.6635 66.35%
CYP3A4 substrate + 0.6039 60.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7831 78.31%
CYP3A4 inhibition - 0.8850 88.50%
CYP2C9 inhibition - 0.8524 85.24%
CYP2C19 inhibition - 0.7622 76.22%
CYP2D6 inhibition - 0.9085 90.85%
CYP1A2 inhibition - 0.8720 87.20%
CYP2C8 inhibition + 0.4765 47.65%
CYP inhibitory promiscuity - 0.5471 54.71%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5993 59.93%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.8460 84.60%
Skin corrosion - 0.9592 95.92%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8121 81.21%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8954 89.54%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9336 93.36%
Acute Oral Toxicity (c) III 0.6521 65.21%
Estrogen receptor binding + 0.7899 78.99%
Androgen receptor binding + 0.6643 66.43%
Thyroid receptor binding + 0.6042 60.42%
Glucocorticoid receptor binding + 0.7221 72.21%
Aromatase binding + 0.6419 64.19%
PPAR gamma + 0.7473 74.73%
Honey bee toxicity - 0.7980 79.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.9093 90.93%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.76% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.57% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.27% 96.61%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.97% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.72% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.39% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.30% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.59% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.49% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.12% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.46% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.40% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.13% 89.44%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.50% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.99% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.91% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.84% 97.14%
CHEMBL2535 P11166 Glucose transporter 81.52% 98.75%
CHEMBL4208 P20618 Proteasome component C5 80.19% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 80.11% 94.73%

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.
Eucommia ulmoides

Cross-Links

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PubChem 73157809
LOTUS LTS0274960
wikiData Q105379812