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(10S,11S,18R,19R)-11-(3-hydroxyphenyl)-3,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol

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 48cbb642-da6e-4c68-bf7d-28241b6652e0
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (10S,11S,18R,19R)-11-(3-hydroxyphenyl)-3,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H28O9/c43-22-8-4-19(5-9-22)40-37-28-13-25(46)16-31-34(28)38(41(49-31)20-6-10-23(44)11-7-20)29-14-26(47)18-33-36(29)39(30-15-27(48)17-32(50-40)35(30)37)42(51-33)21-2-1-3-24(45)12-21/h1-18,38-39,41-48H/t38-,39+,41+,42-/m1/s1
InChI Key ARMLOXGBRBHILM-XXIZJLHTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H28O9
Molecular Weight 676.70 g/mol
Exact Mass 676.17333247 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 8.84
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10S,11S,18R,19R)-11-(3-hydroxyphenyl)-3,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.8697 86.97%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7302 73.02%
OATP2B1 inhibitior - 0.5624 56.24%
OATP1B1 inhibitior + 0.7380 73.80%
OATP1B3 inhibitior + 0.9105 91.05%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8530 85.30%
P-glycoprotein inhibitior + 0.7645 76.45%
P-glycoprotein substrate - 0.5140 51.40%
CYP3A4 substrate + 0.6465 64.65%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate + 0.4075 40.75%
CYP3A4 inhibition - 0.6358 63.58%
CYP2C9 inhibition + 0.9497 94.97%
CYP2C19 inhibition + 0.8042 80.42%
CYP2D6 inhibition - 0.7239 72.39%
CYP1A2 inhibition + 0.9277 92.77%
CYP2C8 inhibition + 0.9479 94.79%
CYP inhibitory promiscuity + 0.8617 86.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8508 85.08%
Carcinogenicity (trinary) Warning 0.3692 36.92%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.7099 70.99%
Skin irritation + 0.5285 52.85%
Skin corrosion - 0.9792 97.92%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7708 77.08%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8550 85.50%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7597 75.97%
Acute Oral Toxicity (c) III 0.5647 56.47%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.8492 84.92%
Thyroid receptor binding + 0.6765 67.65%
Glucocorticoid receptor binding + 0.7486 74.86%
Aromatase binding - 0.5129 51.29%
PPAR gamma + 0.8012 80.12%
Honey bee toxicity - 0.7421 74.21%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9326 93.26%

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
CHEMBL242 Q92731 Estrogen receptor beta 98.83% 98.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.06% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.55% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.67% 99.15%
CHEMBL206 P03372 Estrogen receptor alpha 92.70% 97.64%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.46% 95.78%
CHEMBL236 P41143 Delta opioid receptor 88.90% 99.35%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 88.29% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.72% 96.09%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 87.49% 83.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.06% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.97% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.79% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.84% 85.14%
CHEMBL3194 P02766 Transthyretin 83.80% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.53% 94.00%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 82.37% 96.42%
CHEMBL3438 Q05513 Protein kinase C zeta 82.31% 88.48%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.23% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.01% 100.00%
CHEMBL1900 P15121 Aldose reductase 80.90% 92.38%
CHEMBL4530 P00488 Coagulation factor XIII 80.23% 96.00%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 80.08% 95.55%

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.
Caragana sinica

Cross-Links

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PubChem 162900000
LOTUS LTS0067891
wikiData Q104917426