Artelasticin

Details

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Internal ID 50178b85-0716-4c4c-bcb7-ca305569e4e3
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
IUPAC Name 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,6,8-tris(3-methylbut-2-enyl)chromen-4-one
SMILES (Canonical) CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)CC=C(C)C)O)C
SMILES (Isomeric) CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)CC=C(C)C)O)C
InChI InChI=1S/C30H34O6/c1-16(2)7-11-21-26(33)22(12-8-17(3)4)30-25(27(21)34)28(35)23(13-9-18(5)6)29(36-30)20-14-10-19(31)15-24(20)32/h7-10,14-15,31-34H,11-13H2,1-6H3
InChI Key UEEBMAIKXXZTAU-UHFFFAOYSA-N
Popularity 3 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 8.10
Atomic LogP (AlogP) 6.81
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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182052-13-7
NSC710342
CHEMBL1985303
DTXSID20420221
LMPK12110905
NSC-710342
NCI60_038827
4H-1-Benzopyran-4-one,4-dihydroxyophenyl)-5,7-dihydroxy-3,6,8-tris(3-methyl-2-butenyl)-

2D Structure

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2D Structure of Artelasticin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.7159 71.59%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7672 76.72%
OATP2B1 inhibitior + 0.5775 57.75%
OATP1B1 inhibitior + 0.7566 75.66%
OATP1B3 inhibitior + 0.9021 90.21%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9440 94.40%
P-glycoprotein inhibitior + 0.7063 70.63%
P-glycoprotein substrate - 0.6077 60.77%
CYP3A4 substrate + 0.5393 53.93%
CYP2C9 substrate - 0.5755 57.55%
CYP2D6 substrate - 0.8328 83.28%
CYP3A4 inhibition - 0.6880 68.80%
CYP2C9 inhibition + 0.8752 87.52%
CYP2C19 inhibition + 0.9083 90.83%
CYP2D6 inhibition - 0.7874 78.74%
CYP1A2 inhibition + 0.8424 84.24%
CYP2C8 inhibition + 0.4649 46.49%
CYP inhibitory promiscuity + 0.9224 92.24%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7280 72.80%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.5422 54.22%
Skin irritation - 0.7427 74.27%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis + 0.5626 56.26%
Human Ether-a-go-go-Related Gene inhibition + 0.6739 67.39%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5855 58.55%
skin sensitisation - 0.7530 75.30%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5766 57.66%
Acute Oral Toxicity (c) III 0.6102 61.02%
Estrogen receptor binding + 0.9374 93.74%
Androgen receptor binding + 0.8781 87.81%
Thyroid receptor binding + 0.6653 66.53%
Glucocorticoid receptor binding + 0.8849 88.49%
Aromatase binding + 0.7003 70.03%
PPAR gamma + 0.8923 89.23%
Honey bee toxicity - 0.8342 83.42%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9970 99.70%

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 99.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.15% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.41% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 93.58% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.89% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.76% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.31% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.23% 89.34%
CHEMBL3194 P02766 Transthyretin 87.69% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.93% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.61% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.61% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.48% 97.28%
CHEMBL4208 P20618 Proteasome component C5 80.38% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.21% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.07% 99.15%

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.
Artocarpus elasticus
Artocarpus lanceifolius

Cross-Links

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PubChem 5471311
LOTUS LTS0183158
wikiData Q82231438