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[4-[[4-[3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-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 ee908114-c777-4fa6-b80b-b585443197fa
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [4-[[4-[3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-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) CC(=O)OC1C(OC2=C(C1OC3C(C4=C(C(=C(C=C4)OC)OC)OC3C5=CC=C(C=C5)OC)C6=C(C(=C7C(=C6)C(C(C(O7)C8=CC(=C(C=C8)OC)OC)OC(=O)C)OC(=O)C)OC)OC)C=CC(=C2OC)OC)C9=CC=C(C=C9)OC
SMILES (Isomeric) CC(=O)OC1C(OC2=C(C1OC3C(C4=C(C(=C(C=C4)OC)OC)OC3C5=CC=C(C=C5)OC)C6=C(C(=C7C(=C6)C(C(C(O7)C8=CC(=C(C=C8)OC)OC)OC(=O)C)OC(=O)C)OC)OC)C=CC(=C2OC)OC)C9=CC=C(C=C9)OC
InChI InChI=1S/C61H64O20/c1-30(62)75-55-41-29-40(50(71-10)59(74-13)54(41)80-49(61(55)77-32(3)64)35-18-25-42(67-6)45(28-35)70-9)46-38-23-26-43(68-7)56(72-11)51(38)78-47(33-14-19-36(65-4)20-15-33)58(46)81-53-39-24-27-44(69-8)57(73-12)52(39)79-48(60(53)76-31(2)63)34-16-21-37(66-5)22-17-34/h14-29,46-49,53,55,58,60-61H,1-13H3
InChI Key ZVRWPPJTGORCSL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H64O20
Molecular Weight 1117.10 g/mol
Exact Mass 1116.39909443 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 9.90
H-Bond Acceptor 20
H-Bond Donor 0
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[[4-[3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-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 - 0.8421 84.21%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6857 68.57%
OATP2B1 inhibitior + 0.5824 58.24%
OATP1B1 inhibitior + 0.8362 83.62%
OATP1B3 inhibitior + 0.9716 97.16%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9853 98.53%
P-glycoprotein inhibitior + 0.8215 82.15%
P-glycoprotein substrate - 0.6298 62.98%
CYP3A4 substrate + 0.6807 68.07%
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 + 0.6992 69.92%
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 - 0.8981 89.81%
Skin irritation - 0.7957 79.57%
Skin corrosion - 0.9750 97.50%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8699 86.99%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.7341 73.41%
skin sensitisation - 0.9387 93.87%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6173 61.73%
Acute Oral Toxicity (c) II 0.5551 55.51%
Estrogen receptor binding + 0.8033 80.33%
Androgen receptor binding + 0.7800 78.00%
Thyroid receptor binding + 0.6215 62.15%
Glucocorticoid receptor binding + 0.8039 80.39%
Aromatase binding + 0.6278 62.78%
PPAR gamma + 0.7465 74.65%
Honey bee toxicity - 0.7674 76.74%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.94% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.13% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.99% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.46% 99.17%
CHEMBL2535 P11166 Glucose transporter 90.45% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.28% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.96% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.81% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.24% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.86% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.14% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.02% 94.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.63% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.41% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.82% 86.92%
CHEMBL4208 P20618 Proteasome component C5 81.75% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.17% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 81.17% 94.73%
CHEMBL3474 P14555 Phospholipase A2 group IIA 80.53% 94.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.36% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.10% 91.07%

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 162974803
LOTUS LTS0107884
wikiData Q105384550