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[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3-methoxyphenyl)-4-[(4-acetyloxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl acetate

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 430e86d2-b6ed-457a-802f-993c5a48c9d0
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3-methoxyphenyl)-4-[(4-acetyloxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H46O17/c1-19(39)47-18-33-35(52-22(4)42)36(53-23(5)43)37(54-24(6)44)38(55-33)49-17-28-27(13-25-9-11-29(50-20(2)40)31(14-25)45-7)16-48-34(28)26-10-12-30(51-21(3)41)32(15-26)46-8/h9-12,14-15,27-28,33-38H,13,16-18H2,1-8H3/t27-,28-,33+,34+,35+,36-,37+,38+/m0/s1
InChI Key IKCARCQMVRQWIG-SKDYSQMKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H46O17
Molecular Weight 774.80 g/mol
Exact Mass 774.27349999 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 17
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3-methoxyphenyl)-4-[(4-acetyloxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9673 96.73%
Caco-2 - 0.8138 81.38%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8787 87.87%
OATP2B1 inhibitior - 0.5619 56.19%
OATP1B1 inhibitior + 0.8361 83.61%
OATP1B3 inhibitior + 0.9067 90.67%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9752 97.52%
P-glycoprotein inhibitior + 0.8760 87.60%
P-glycoprotein substrate - 0.5735 57.35%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8682 86.82%
CYP3A4 inhibition - 0.6045 60.45%
CYP2C9 inhibition - 0.6593 65.93%
CYP2C19 inhibition + 0.6496 64.96%
CYP2D6 inhibition - 0.9294 92.94%
CYP1A2 inhibition - 0.7229 72.29%
CYP2C8 inhibition + 0.7218 72.18%
CYP inhibitory promiscuity + 0.7515 75.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6159 61.59%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9119 91.19%
Skin irritation - 0.8970 89.70%
Skin corrosion - 0.9743 97.43%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7945 79.45%
Micronuclear - 0.5126 51.26%
Hepatotoxicity - 0.6694 66.94%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.8782 87.82%
Acute Oral Toxicity (c) III 0.6923 69.23%
Estrogen receptor binding + 0.8089 80.89%
Androgen receptor binding + 0.7018 70.18%
Thyroid receptor binding + 0.5703 57.03%
Glucocorticoid receptor binding + 0.8111 81.11%
Aromatase binding + 0.5778 57.78%
PPAR gamma + 0.7692 76.92%
Honey bee toxicity - 0.7139 71.39%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9880 98.80%

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 99.18% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.49% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.52% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.14% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.46% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.40% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.16% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.49% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.34% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.60% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.34% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 84.55% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 84.07% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 83.62% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.05% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.83% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.66% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.55% 90.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.38% 83.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.77% 86.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.76% 97.14%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.04% 85.49%

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.
Arum italicum

Cross-Links

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PubChem 163035546
LOTUS LTS0221491
wikiData Q105114278