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(1R,7R,15R,19S,26S,27R,31R,32S)-7,19,27-tris(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-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 48c41811-de82-46c2-969e-00408da1c0dc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name (1R,7R,15R,19S,26S,27R,31R,32S)-7,19,27-tris(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
SMILES (Canonical) C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=C4C(=CC6=C5C7C(C(O6)(OC8=CC(=CC(=C78)O)O)C9=CC=C(C=C9)O)O)O)C1=CC=C(C=C1)O)O)O)C1=CC=C(C=C1)O)O
SMILES (Isomeric) C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@@](O3)(OC5=C4C(=CC6=C5[C@@H]7[C@@H]([C@@](O6)(OC8=CC(=CC(=C78)O)O)C9=CC=C(C=C9)O)O)O)C1=CC=C(C=C1)O)O)O)C1=CC=C(C=C1)O)O
InChI InChI=1S/C45H34O15/c46-21-7-1-18(2-8-21)39-29(53)15-25-26(50)16-31-35(40(25)56-39)38-34-28(52)17-32-36(41(34)60-45(59-31,43(38)55)20-5-11-23(48)12-6-20)37-33-27(51)13-24(49)14-30(33)57-44(58-32,42(37)54)19-3-9-22(47)10-4-19/h1-14,16-17,29,37-39,42-43,46-55H,15H2/t29-,37+,38+,39+,42-,43+,44+,45-/m0/s1
InChI Key MMBACJOZVSORQJ-WKCSRNBOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H34O15
Molecular Weight 814.70 g/mol
Exact Mass 814.18977037 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,7R,15R,19S,26S,27R,31R,32S)-7,19,27-tris(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8260 82.60%
Caco-2 - 0.8829 88.29%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5335 53.35%
OATP2B1 inhibitior - 0.8502 85.02%
OATP1B1 inhibitior - 0.3232 32.32%
OATP1B3 inhibitior - 0.6091 60.91%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9631 96.31%
P-glycoprotein inhibitior + 0.7372 73.72%
P-glycoprotein substrate - 0.6014 60.14%
CYP3A4 substrate + 0.6395 63.95%
CYP2C9 substrate - 0.6139 61.39%
CYP2D6 substrate + 0.4070 40.70%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.7281 72.81%
CYP2C19 inhibition - 0.7634 76.34%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.9705 97.05%
CYP2C8 inhibition + 0.7913 79.13%
CYP inhibitory promiscuity - 0.9045 90.45%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5899 58.99%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8827 88.27%
Skin irritation - 0.6092 60.92%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8395 83.95%
Micronuclear + 0.7759 77.59%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8243 82.43%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5444 54.44%
Acute Oral Toxicity (c) III 0.4016 40.16%
Estrogen receptor binding + 0.7976 79.76%
Androgen receptor binding + 0.7943 79.43%
Thyroid receptor binding + 0.6080 60.80%
Glucocorticoid receptor binding + 0.6192 61.92%
Aromatase binding + 0.5666 56.66%
PPAR gamma + 0.7523 75.23%
Honey bee toxicity - 0.7256 72.56%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.7637 76.37%

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 99.42% 91.11%
CHEMBL236 P41143 Delta opioid receptor 94.06% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.77% 97.09%
CHEMBL233 P35372 Mu opioid receptor 93.31% 97.93%
CHEMBL2581 P07339 Cathepsin D 92.73% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.91% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.03% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.54% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 86.87% 83.82%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.61% 94.62%
CHEMBL2535 P11166 Glucose transporter 84.00% 98.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.88% 93.40%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.79% 85.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.52% 90.93%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.83% 91.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.81% 95.56%
CHEMBL4208 P20618 Proteasome component C5 80.05% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.02% 99.15%

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.
Geranium niveum

Cross-Links

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PubChem 101142578
LOTUS LTS0184306
wikiData Q105167480