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[(2R,3R,4S)-4-[[(2R,3R,4R)-4-[(2R,3S,4S)-3,4-diacetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 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 09ce7398-d531-4172-9343-fdba45c7bdcb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(2R,3R,4S)-4-[[(2R,3R,4R)-4-[(2R,3S,4S)-3,4-diacetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H62O19/c1-30(61)73-54-42-29-41(49(69-9)58(72-12)53(42)78-48(60(54)75-32(3)63)35-17-23-38(66-6)24-18-35)45-39-25-27-43(67-7)55(70-10)50(39)76-46(33-13-19-36(64-4)20-14-33)57(45)79-52-40-26-28-44(68-8)56(71-11)51(40)77-47(59(52)74-31(2)62)34-15-21-37(65-5)22-16-34/h13-29,45-48,52,54,57,59-60H,1-12H3/t45-,46-,47-,48-,52+,54+,57-,59+,60+/m1/s1
InChI Key QAMDJEXNGAEOQL-RIFMKNFWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C60H62O19
Molecular Weight 1087.10 g/mol
Exact Mass 1086.38852974 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 9.89
H-Bond Acceptor 19
H-Bond Donor 0
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S)-4-[[(2R,3R,4R)-4-[(2R,3S,4S)-3,4-diacetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9701 97.01%
Caco-2 - 0.8391 83.91%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6857 68.57%
OATP2B1 inhibitior + 0.5818 58.18%
OATP1B1 inhibitior + 0.8432 84.32%
OATP1B3 inhibitior + 0.9716 97.16%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9837 98.37%
P-glycoprotein inhibitior + 0.8273 82.73%
P-glycoprotein substrate - 0.7129 71.29%
CYP3A4 substrate + 0.6697 66.97%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.7999 79.99%
CYP3A4 inhibition - 0.7086 70.86%
CYP2C9 inhibition - 0.9488 94.88%
CYP2C19 inhibition - 0.8979 89.79%
CYP2D6 inhibition - 0.9706 97.06%
CYP1A2 inhibition + 0.6712 67.12%
CYP2C8 inhibition + 0.6677 66.77%
CYP inhibitory promiscuity - 0.5228 52.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4801 48.01%
Eye corrosion - 0.9784 97.84%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7957 79.57%
Skin corrosion - 0.9750 97.50%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8751 87.51%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.7091 70.91%
skin sensitisation - 0.9387 93.87%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.4497 44.97%
Acute Oral Toxicity (c) II 0.5551 55.51%
Estrogen receptor binding + 0.7996 79.96%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding + 0.6183 61.83%
Glucocorticoid receptor binding + 0.8148 81.48%
Aromatase binding + 0.6233 62.33%
PPAR gamma + 0.7463 74.63%
Honey bee toxicity - 0.7796 77.96%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9597 95.97%

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 96.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.31% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.71% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.03% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.33% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.44% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.02% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 87.54% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.85% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.64% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.58% 97.21%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.28% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.98% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.75% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.29% 89.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.63% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.61% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.01% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.17% 94.45%

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.
Senegalia caffra

Cross-Links

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PubChem 163007482
LOTUS LTS0247218
wikiData Q105217514