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(1E,19Z,21E)-2,10,18-tris(4-hydroxyphenyl)-6,14,22-trimethoxytetracyclo[17.5.1.13,7.111,15]heptacosa-1(25),3,5,7(27),11,13,15(26),19,21-nonaene-4,12,20-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 ccdae453-ae8c-4145-8cde-268ebbe0653e
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (1E,19Z,21E)-2,10,18-tris(4-hydroxyphenyl)-6,14,22-trimethoxytetracyclo[17.5.1.13,7.111,15]heptacosa-1(25),3,5,7(27),11,13,15(26),19,21-nonaene-4,12,20-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H48O9/c1-55-37-19-10-33-24-41(43(52)25-37)39(29-6-15-35(50)16-7-29)20-11-31-22-40(44(53)26-46(31)56-2)38(28-4-13-34(49)14-5-28)21-12-32-23-42(45(54)27-47(32)57-3)48(33)30-8-17-36(51)18-9-30/h4-9,13-18,22-27,38-39,48-54H,10-12,19-21H2,1-3H3/b33-24+,37-25+,43-41-
InChI Key WPKKLCUANHCUBD-HGICLDMLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H48O9
Molecular Weight 768.90 g/mol
Exact Mass 768.32983310 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 9.20
Atomic LogP (AlogP) 9.92
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1E,19Z,21E)-2,10,18-tris(4-hydroxyphenyl)-6,14,22-trimethoxytetracyclo[17.5.1.13,7.111,15]heptacosa-1(25),3,5,7(27),11,13,15(26),19,21-nonaene-4,12,20-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.8177 81.77%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7967 79.67%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.8815 88.15%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9962 99.62%
P-glycoprotein inhibitior + 0.8824 88.24%
P-glycoprotein substrate + 0.6400 64.00%
CYP3A4 substrate + 0.6556 65.56%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition - 0.5273 52.73%
CYP2C9 inhibition - 0.5536 55.36%
CYP2C19 inhibition + 0.6384 63.84%
CYP2D6 inhibition - 0.7514 75.14%
CYP1A2 inhibition + 0.8367 83.67%
CYP2C8 inhibition + 0.7949 79.49%
CYP inhibitory promiscuity + 0.8069 80.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8375 83.75%
Carcinogenicity (trinary) Non-required 0.5855 58.55%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8940 89.40%
Skin irritation - 0.7446 74.46%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9163 91.63%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5697 56.97%
skin sensitisation - 0.8238 82.38%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8935 89.35%
Acute Oral Toxicity (c) III 0.5555 55.55%
Estrogen receptor binding + 0.8572 85.72%
Androgen receptor binding + 0.7685 76.85%
Thyroid receptor binding + 0.6545 65.45%
Glucocorticoid receptor binding + 0.7378 73.78%
Aromatase binding - 0.5271 52.71%
PPAR gamma + 0.7181 71.81%
Honey bee toxicity - 0.8376 83.76%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6232 62.32%
Fish aquatic toxicity + 0.9805 98.05%

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 97.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL3438 Q05513 Protein kinase C zeta 94.43% 88.48%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.73% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.69% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.64% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.19% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.64% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 92.43% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.71% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.76% 95.89%
CHEMBL2535 P11166 Glucose transporter 88.61% 98.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.62% 97.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.62% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.14% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.35% 94.00%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.11% 99.09%
CHEMBL4208 P20618 Proteasome component C5 83.97% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.51% 95.93%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.32% 89.62%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.19% 95.78%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.57% 91.79%
CHEMBL3820 P35557 Hexokinase type IV 81.76% 91.96%
CHEMBL205 P00918 Carbonic anhydrase II 81.31% 98.44%
CHEMBL2056 P21728 Dopamine D1 receptor 80.70% 91.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.52% 97.23%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.05% 91.03%

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.
Dracaena cinnabari

Cross-Links

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PubChem 101219349
LOTUS LTS0190779
wikiData Q105310008