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(2S,3R,10S,18R)-3,11,19-tris(4-hydroxyphenyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-7,13,15,23-tetrol

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 515bc41f-688a-4807-9f71-0043fc388910
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (2S,3R,10S,18R)-3,11,19-tris(4-hydroxyphenyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-7,13,15,23-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H42O14/c49-19-35-44(57)45(58)46(59)48(62-35)61-34-18-28(55)14-30-39(34)37(21-3-9-24(51)10-4-21)42-31-15-27(54)17-33-40(31)43(47(60-33)22-5-11-25(52)12-6-22)29-13-26(53)16-32(56)38(29)36(41(30)42)20-1-7-23(50)8-2-20/h1-18,35-37,41-59H,19H2/t35-,36?,37+,41+,42+,43+,44-,45-,46+,47?,48-/m0/s1
InChI Key GXFQSZARSVJDKW-NWILFHFSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H42O14
Molecular Weight 842.80 g/mol
Exact Mass 842.25745601 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 14
H-Bond Donor 11
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,10S,18R)-3,11,19-tris(4-hydroxyphenyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-7,13,15,23-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4672 46.72%
Caco-2 - 0.9139 91.39%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6540 65.40%
OATP2B1 inhibitior - 0.7073 70.73%
OATP1B1 inhibitior + 0.8249 82.49%
OATP1B3 inhibitior + 0.9462 94.62%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7398 73.98%
P-glycoprotein inhibitior + 0.5949 59.49%
P-glycoprotein substrate - 0.7109 71.09%
CYP3A4 substrate + 0.6248 62.48%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.7781 77.81%
CYP3A4 inhibition - 0.8759 87.59%
CYP2C9 inhibition - 0.8431 84.31%
CYP2C19 inhibition - 0.7749 77.49%
CYP2D6 inhibition - 0.8700 87.00%
CYP1A2 inhibition - 0.8489 84.89%
CYP2C8 inhibition + 0.7691 76.91%
CYP inhibitory promiscuity - 0.5178 51.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5675 56.75%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.8763 87.63%
Skin irritation - 0.8067 80.67%
Skin corrosion - 0.9601 96.01%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8917 89.17%
Micronuclear + 0.6559 65.59%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5806 58.06%
Acute Oral Toxicity (c) III 0.5428 54.28%
Estrogen receptor binding + 0.7487 74.87%
Androgen receptor binding + 0.7200 72.00%
Thyroid receptor binding + 0.6068 60.68%
Glucocorticoid receptor binding - 0.5612 56.12%
Aromatase binding + 0.5237 52.37%
PPAR gamma + 0.7405 74.05%
Honey bee toxicity - 0.7343 73.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8186 81.86%

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 99.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.42% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.19% 83.82%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.06% 99.15%
CHEMBL2581 P07339 Cathepsin D 89.56% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 87.86% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.85% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.82% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.68% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 87.40% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.15% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.23% 97.33%
CHEMBL4208 P20618 Proteasome component C5 83.73% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.27% 97.36%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.59% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.62% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL3194 P02766 Transthyretin 81.28% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101253015
LOTUS LTS0171673
wikiData Q105023039