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(2S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one

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 b370413f-b4a6-4b11-8f97-b20379526c44
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids
IUPAC Name (2S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCCC(=CCCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)/C)C
InChI InChI=1S/C28H34O7/c1-16(2)8-6-9-17(3)10-7-11-19-20(29)14-23-26(27(19)31)21(30)15-22(35-23)18-12-24(33-4)28(32)25(13-18)34-5/h8,10,12-14,22,29,31-32H,6-7,9,11,15H2,1-5H3/b17-10+/t22-/m0/s1
InChI Key YQWMTCPDONZZGH-BPNKPRMTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34O7
Molecular Weight 482.60 g/mol
Exact Mass 482.23045342 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.15
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9687 96.87%
Caco-2 - 0.6559 65.59%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7177 71.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8576 85.76%
OATP1B3 inhibitior + 0.8732 87.32%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7564 75.64%
BSEP inhibitior + 0.9735 97.35%
P-glycoprotein inhibitior + 0.8093 80.93%
P-glycoprotein substrate - 0.6444 64.44%
CYP3A4 substrate + 0.6436 64.36%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7912 79.12%
CYP3A4 inhibition - 0.5392 53.92%
CYP2C9 inhibition - 0.5118 51.18%
CYP2C19 inhibition + 0.6670 66.70%
CYP2D6 inhibition - 0.6670 66.70%
CYP1A2 inhibition + 0.7857 78.57%
CYP2C8 inhibition + 0.5279 52.79%
CYP inhibitory promiscuity + 0.6947 69.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7665 76.65%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8203 82.03%
Skin irritation - 0.7769 77.69%
Skin corrosion - 0.9416 94.16%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4652 46.52%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5948 59.48%
skin sensitisation - 0.8398 83.98%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7317 73.17%
Acute Oral Toxicity (c) III 0.3502 35.02%
Estrogen receptor binding + 0.8557 85.57%
Androgen receptor binding + 0.5522 55.22%
Thyroid receptor binding + 0.5902 59.02%
Glucocorticoid receptor binding + 0.8096 80.96%
Aromatase binding + 0.5403 54.03%
PPAR gamma + 0.7384 73.84%
Honey bee toxicity - 0.7166 71.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9955 99.55%

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 99.66% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.22% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.71% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.13% 98.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 93.48% 92.68%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.06% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.86% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.32% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.27% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 88.11% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.95% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.94% 90.71%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.39% 92.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.19% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.59% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.41% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.34% 86.92%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.32% 92.94%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.87% 82.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.74% 89.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.63% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.42% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.06% 100.00%

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.
Paulownia tomentosa

Cross-Links

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PubChem 163186036
LOTUS LTS0208059
wikiData Q105352621