(R)-mallotophilippen E

Details

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Internal ID 95bfc462-f974-43aa-ba00-b73144e8dd15
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 3-prenylated chalcones
IUPAC Name (E)-1-[(2R)-5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILES (Canonical) CC(=CCCC1(C=CC2=C(C(=C(C(=C2O1)C(=O)C=CC3=CC(=C(C=C3)O)O)O)CC=C(C)C)O)C)C
SMILES (Isomeric) CC(=CCC[C@@]1(C=CC2=C(C(=C(C(=C2O1)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)CC=C(C)C)O)C)C
InChI InChI=1S/C30H34O6/c1-18(2)7-6-15-30(5)16-14-22-27(34)21(11-8-19(3)4)28(35)26(29(22)36-30)24(32)13-10-20-9-12-23(31)25(33)17-20/h7-10,12-14,16-17,31,33-35H,6,11,15H2,1-5H3/b13-10+/t30-/m1/s1
InChI Key SEHURCMYIALHJN-SZNWCZRISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34O6
Molecular Weight 490.60 g/mol
Exact Mass 490.23553880 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.82
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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(2E)-1-[(2R)-5,7-dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CHEBI:73099
Q27140302

2D Structure

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2D Structure of (R)-mallotophilippen E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9673 96.73%
Caco-2 - 0.7301 73.01%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6178 61.78%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.7820 78.20%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9891 98.91%
P-glycoprotein inhibitior + 0.8426 84.26%
P-glycoprotein substrate - 0.5945 59.45%
CYP3A4 substrate + 0.6233 62.33%
CYP2C9 substrate - 0.8035 80.35%
CYP2D6 substrate - 0.8347 83.47%
CYP3A4 inhibition - 0.7296 72.96%
CYP2C9 inhibition - 0.5640 56.40%
CYP2C19 inhibition - 0.5753 57.53%
CYP2D6 inhibition - 0.8236 82.36%
CYP1A2 inhibition + 0.7104 71.04%
CYP2C8 inhibition + 0.6549 65.49%
CYP inhibitory promiscuity - 0.6200 62.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7009 70.09%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.7524 75.24%
Skin irritation - 0.6957 69.57%
Skin corrosion - 0.9087 90.87%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition + 0.9187 91.87%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6343 63.43%
skin sensitisation - 0.7117 71.17%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9289 92.89%
Acute Oral Toxicity (c) III 0.6037 60.37%
Estrogen receptor binding + 0.9279 92.79%
Androgen receptor binding + 0.8432 84.32%
Thyroid receptor binding + 0.7101 71.01%
Glucocorticoid receptor binding + 0.8798 87.98%
Aromatase binding + 0.7735 77.35%
PPAR gamma + 0.8352 83.52%
Honey bee toxicity - 0.8269 82.69%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9856 98.56%

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 99.84% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.17% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 95.27% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.92% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.19% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.09% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.26% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.97% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.60% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 88.28% 91.49%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.99% 85.30%
CHEMBL4208 P20618 Proteasome component C5 86.92% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.57% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.10% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.12% 89.50%
CHEMBL3194 P02766 Transthyretin 82.15% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.07% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.18% 85.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71306338
LOTUS LTS0257319
wikiData Q27140302