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13,19,27-Tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.15,13.02,17.04,15.06,11.021,30.024,29]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol

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 5cc38100-384f-4781-9c3c-5a245e1934a7
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.15,13.02,17.04,15.06,11.021,30.024,29]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol
SMILES (Canonical) C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=C4C(=C6C7C(C(OC8=CC(=CC(=C78)O)O)(OC6=C5)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=C4C(=C6C7C(C(OC8=CC(=CC(=C78)O)O)(OC6=C5)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C45H34O18/c46-18-10-27(54)33-29(11-18)60-44(16-2-5-21(48)25(52)8-16)42(57)37(33)34-31(62-44)14-32-35(39(34)56)38-36-30(61-45(63-32,43(38)58)17-3-6-22(49)26(53)9-17)13-23(50)19-12-28(55)40(59-41(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,28,37-38,40,42-43,46-58H,12H2
InChI Key UJMXHHHSTNFYNF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H34O18
Molecular Weight 862.70 g/mol
Exact Mass 862.17451423 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.04
H-Bond Acceptor 18
H-Bond Donor 13
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13,19,27-Tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.15,13.02,17.04,15.06,11.021,30.024,29]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7002 70.02%
Caco-2 - 0.8822 88.22%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5149 51.49%
OATP2B1 inhibitior - 0.7099 70.99%
OATP1B1 inhibitior + 0.9000 90.00%
OATP1B3 inhibitior + 0.8374 83.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8566 85.66%
P-glycoprotein inhibitior + 0.7237 72.37%
P-glycoprotein substrate - 0.6643 66.43%
CYP3A4 substrate + 0.6482 64.82%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate + 0.3672 36.72%
CYP3A4 inhibition - 0.9095 90.95%
CYP2C9 inhibition - 0.8939 89.39%
CYP2C19 inhibition - 0.8571 85.71%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.9758 97.58%
CYP2C8 inhibition + 0.7982 79.82%
CYP inhibitory promiscuity - 0.9554 95.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6019 60.19%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8849 88.49%
Skin irritation - 0.6303 63.03%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8408 84.08%
Micronuclear + 0.7759 77.59%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8144 81.44%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6464 64.64%
Acute Oral Toxicity (c) IV 0.5178 51.78%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.7812 78.12%
Thyroid receptor binding + 0.5978 59.78%
Glucocorticoid receptor binding + 0.6092 60.92%
Aromatase binding + 0.5890 58.90%
PPAR gamma + 0.7511 75.11%
Honey bee toxicity - 0.6841 68.41%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.7943 79.43%

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 99.74% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.21% 91.49%
CHEMBL233 P35372 Mu opioid receptor 96.32% 97.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.94% 96.09%
CHEMBL236 P41143 Delta opioid receptor 92.38% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.57% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.48% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.31% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.24% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.30% 99.15%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.57% 93.40%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.78% 94.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.67% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.71% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.38% 95.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.61% 96.37%

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 75302643
LOTUS LTS0024616
wikiData Q105274043