3'-O-methyldiplacone

Details

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Internal ID d2b8cd35-f298-4908-9127-6d7ba486607a
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones
IUPAC Name (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)OC)O)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)OC)O)/C)C
InChI InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-13,22,27-28,30H,5,7,10,14H2,1-4H3/b16-8+/t22-/m0/s1
InChI Key PMKNILHJZILHLN-AGBQBWRISA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30O6
Molecular Weight 438.50 g/mol
Exact Mass 438.20423867 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.75
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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CHEMBL253152
SCHEMBL24075552
BDBM50380203

2D Structure

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2D Structure of 3'-O-methyldiplacone

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 - 0.6844 68.44%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7177 71.77%
OATP2B1 inhibitior - 0.7234 72.34%
OATP1B1 inhibitior + 0.8920 89.20%
OATP1B3 inhibitior + 0.8732 87.32%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7564 75.64%
BSEP inhibitior + 0.9291 92.91%
P-glycoprotein inhibitior + 0.7731 77.31%
P-glycoprotein substrate - 0.7509 75.09%
CYP3A4 substrate + 0.6168 61.68%
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 + 0.5566 55.66%
CYP inhibitory promiscuity + 0.6947 69.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7665 76.65%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.7442 74.42%
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 + 0.6710 67.10%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8398 83.98%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7840 78.40%
Acute Oral Toxicity (c) III 0.3502 35.02%
Estrogen receptor binding + 0.8949 89.49%
Androgen receptor binding + 0.6505 65.05%
Thyroid receptor binding + 0.6019 60.19%
Glucocorticoid receptor binding + 0.7756 77.56%
Aromatase binding + 0.5759 57.59%
PPAR gamma + 0.8112 81.12%
Honey bee toxicity - 0.7665 76.65%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
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 99.76% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.04% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.61% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.45% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.14% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.66% 99.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 89.69% 92.68%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.49% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.25% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.92% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 88.86% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.04% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.38% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.70% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.70% 90.71%
CHEMBL4208 P20618 Proteasome component C5 84.39% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.76% 94.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.41% 98.11%

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.
Diplacus clevelandii
Paulownia tomentosa

Cross-Links

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PubChem 14539951
NPASS NPC195796
ChEMBL CHEMBL253152
LOTUS LTS0117614
wikiData Q105211542