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1-[2,4-Dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

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 7147a004-cf84-4183-aacd-a664776ba0ba
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans
IUPAC Name 1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H36O8/c1-20(2)4-10-27-31(42)13-12-30(38(27)45)39-37-28(26-11-9-25(41)19-34(26)46-39)14-21(3)15-29(37)36-33(44)16-22(17-35(36)47-39)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,28-29,37,40-45H,10,14H2,1-3H3
InChI Key LNWIREADZWQAFH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H36O8
Molecular Weight 632.70 g/mol
Exact Mass 632.24101810 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 8.07
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2,4-Dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9638 96.38%
Caco-2 - 0.8412 84.12%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6073 60.73%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.7931 79.31%
OATP1B3 inhibitior + 0.8287 82.87%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9892 98.92%
P-glycoprotein inhibitior + 0.8351 83.51%
P-glycoprotein substrate + 0.6772 67.72%
CYP3A4 substrate + 0.6975 69.75%
CYP2C9 substrate - 0.6216 62.16%
CYP2D6 substrate - 0.7310 73.10%
CYP3A4 inhibition - 0.7708 77.08%
CYP2C9 inhibition + 0.7833 78.33%
CYP2C19 inhibition + 0.7155 71.55%
CYP2D6 inhibition - 0.8824 88.24%
CYP1A2 inhibition - 0.6652 66.52%
CYP2C8 inhibition + 0.8563 85.63%
CYP inhibitory promiscuity + 0.7647 76.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6082 60.82%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8787 87.87%
Skin irritation - 0.7381 73.81%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9310 93.10%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7625 76.25%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8065 80.65%
Acute Oral Toxicity (c) III 0.5358 53.58%
Estrogen receptor binding + 0.8714 87.14%
Androgen receptor binding + 0.8055 80.55%
Thyroid receptor binding + 0.6501 65.01%
Glucocorticoid receptor binding + 0.8067 80.67%
Aromatase binding + 0.5745 57.45%
PPAR gamma + 0.8098 80.98%
Honey bee toxicity - 0.7499 74.99%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9972 99.72%

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 99.85% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.49% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.75% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.83% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.77% 95.17%
CHEMBL3038469 P24941 CDK2/Cyclin A 93.24% 91.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.43% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.72% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.65% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.60% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.46% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.42% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.96% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 89.68% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.58% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.42% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.67% 89.62%
CHEMBL4208 P20618 Proteasome component C5 85.89% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.76% 99.15%
CHEMBL3194 P02766 Transthyretin 84.60% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.97% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.23% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.18% 99.23%
CHEMBL236 P41143 Delta opioid receptor 81.88% 99.35%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.42% 91.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.32% 93.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.12% 96.39%

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.
Sorocea guilleminiana

Cross-Links

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PubChem 163037434
LOTUS LTS0143624
wikiData Q105154537