Cratoxyarborenone E

Details

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Internal ID 53f3ea15-f7cb-4a6a-a5ee-3c0329ea1405
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones
IUPAC Name 1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-enyl)xanthen-9-one
SMILES (Canonical) CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=CC(=C(C(=C3O2)CC=C(C)C)OC)O)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=CC(=C(C(=C3O2)CC=C(C)C)OC)O)C
InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18(26)20-21(28)16-10-19(27)23(29-5)15(9-7-13(3)4)22(16)30-24(14)20/h6-7,10-11,25-27H,8-9H2,1-5H3
InChI Key CJBZJZGULKATPY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H26O6
Molecular Weight 410.50 g/mol
Exact Mass 410.17293854 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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CHEBI:65675
1,3,7-Trihydroxy-6-methoxy-4,5-diisoprenylxanthone
1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
CHEMBL462716
SCHEMBL16352041
DTXSID10904227
1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-enyl)xanthen-9-one
410095-66-8
Q27134158
1,3,7-Trihydroxy-6-methoxy-4,5-bis-(3-methyl-but-2-enyl)-xanthen-9-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cratoxyarborenone E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9597 95.97%
Caco-2 + 0.6187 61.87%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Nucleus 0.4785 47.85%
OATP2B1 inhibitior - 0.5630 56.30%
OATP1B1 inhibitior + 0.9004 90.04%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7756 77.56%
P-glycoprotein inhibitior + 0.6108 61.08%
P-glycoprotein substrate - 0.7400 74.00%
CYP3A4 substrate + 0.5216 52.16%
CYP2C9 substrate - 0.5929 59.29%
CYP2D6 substrate - 0.8145 81.45%
CYP3A4 inhibition - 0.7527 75.27%
CYP2C9 inhibition + 0.8949 89.49%
CYP2C19 inhibition + 0.8994 89.94%
CYP2D6 inhibition + 0.8761 87.61%
CYP1A2 inhibition + 0.9107 91.07%
CYP2C8 inhibition - 0.7275 72.75%
CYP inhibitory promiscuity + 0.8961 89.61%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6993 69.93%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.5096 50.96%
Skin irritation - 0.7475 74.75%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis + 0.5736 57.36%
Human Ether-a-go-go-Related Gene inhibition - 0.4169 41.69%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8011 80.11%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7821 78.21%
Acute Oral Toxicity (c) III 0.6336 63.36%
Estrogen receptor binding + 0.9229 92.29%
Androgen receptor binding + 0.6442 64.42%
Thyroid receptor binding + 0.5530 55.30%
Glucocorticoid receptor binding + 0.8643 86.43%
Aromatase binding + 0.6557 65.57%
PPAR gamma + 0.9123 91.23%
Honey bee toxicity - 0.7830 78.30%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9850 98.50%

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 99.24% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.39% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.95% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.50% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.86% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.06% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.79% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.73% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.52% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 86.34% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.22% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.23% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.09% 89.34%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.08% 92.68%

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.
Cratoxylum arborescens
Cratoxylum sumatranum

Cross-Links

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PubChem 5323543
LOTUS LTS0007937
wikiData Q27134158