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3-[(3R)-3,8-dihydroxy-7-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-5,7-dihydroxychromen-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 94352550-d63e-43b2-85e8-1f44ed82558e
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones > 2-prenylated isoflavones
IUPAC Name 3-[(3R)-3,8-dihydroxy-7-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-5,7-dihydroxychromen-4-one
SMILES (Canonical) CC(=CCC1=C(C(=C2C(=C1C3=COC4=CC(=CC(=C4C3=O)O)O)CC(C(O2)(C)C)O)O)OC)C
SMILES (Isomeric) CC(=CCC1=C(C(=C2C(=C1C3=COC4=CC(=CC(=C4C3=O)O)O)C[C@H](C(O2)(C)C)O)O)OC)C
InChI InChI=1S/C26H28O8/c1-12(2)6-7-14-20(16-11-33-18-9-13(27)8-17(28)21(18)22(16)30)15-10-19(29)26(3,4)34-25(15)23(31)24(14)32-5/h6,8-9,11,19,27-29,31H,7,10H2,1-5H3/t19-/m1/s1
InChI Key ULBHYLFUEKDETJ-LJQANCHMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H28O8
Molecular Weight 468.50 g/mol
Exact Mass 468.17841785 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(3R)-3,8-dihydroxy-7-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-5,7-dihydroxychromen-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 + 0.9751 97.51%
Caco-2 - 0.5485 54.85%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5959 59.59%
OATP2B1 inhibitior - 0.7085 70.85%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.9170 91.70%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9045 90.45%
P-glycoprotein inhibitior + 0.6121 61.21%
P-glycoprotein substrate + 0.5138 51.38%
CYP3A4 substrate + 0.6853 68.53%
CYP2C9 substrate - 0.5948 59.48%
CYP2D6 substrate - 0.7986 79.86%
CYP3A4 inhibition - 0.6653 66.53%
CYP2C9 inhibition - 0.5099 50.99%
CYP2C19 inhibition + 0.6107 61.07%
CYP2D6 inhibition - 0.7059 70.59%
CYP1A2 inhibition - 0.6784 67.84%
CYP2C8 inhibition + 0.7426 74.26%
CYP inhibitory promiscuity + 0.6341 63.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6391 63.91%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.7315 73.15%
Skin irritation - 0.7462 74.62%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6546 65.46%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8055 80.55%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6141 61.41%
Acute Oral Toxicity (c) I 0.3548 35.48%
Estrogen receptor binding + 0.8639 86.39%
Androgen receptor binding + 0.7039 70.39%
Thyroid receptor binding + 0.6282 62.82%
Glucocorticoid receptor binding + 0.8461 84.61%
Aromatase binding + 0.6809 68.09%
PPAR gamma + 0.8218 82.18%
Honey bee toxicity - 0.6785 67.85%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9723 97.23%

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 99.90% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.19% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.81% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.31% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.44% 86.33%
CHEMBL1929 P47989 Xanthine dehydrogenase 92.20% 96.12%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.04% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.00% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.65% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.63% 99.17%
CHEMBL4208 P20618 Proteasome component C5 87.54% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.71% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 85.30% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.06% 94.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.01% 92.68%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.94% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.82% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.38% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.14% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.94% 91.19%
CHEMBL233 P35372 Mu opioid receptor 81.61% 97.93%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.40% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%
CHEMBL3194 P02766 Transthyretin 80.80% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.25% 97.09%

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.
Piscidia piscipula

Cross-Links

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PubChem 163045665
LOTUS LTS0240979
wikiData Q105275001