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Usneaxanthone D

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 94d6b15c-8c5b-4925-84f0-8af3f4a6f499
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name methyl (3S,4S,4aR)-7-[(5S,10aR)-5-acetyloxy-1-hydroxy-10a-methoxycarbonyl-3-methyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H32O14/c1-13-11-18(36)23-27(39)17-7-6-8-21(46-15(3)35)33(17,31(42)44-4)48-29(23)22(13)16-9-10-20-24(26(16)38)28(40)25-19(37)12-14(2)30(41)34(25,47-20)32(43)45-5/h7,9-11,14,21,30,36,38,40-41H,6,8,12H2,1-5H3/t14-,21-,30-,33+,34+/m0/s1
InChI Key SLBJWNMTYVRYBG-MKXLRJSXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H32O14
Molecular Weight 664.60 g/mol
Exact Mass 664.17920569 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 14
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 Usneaxanthone D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9030 90.30%
Caco-2 - 0.8307 83.07%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6946 69.46%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8603 86.03%
OATP1B3 inhibitior + 0.8447 84.47%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9792 97.92%
P-glycoprotein inhibitior + 0.7972 79.72%
P-glycoprotein substrate + 0.6873 68.73%
CYP3A4 substrate + 0.7129 71.29%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.8382 83.82%
CYP2C9 inhibition - 0.6740 67.40%
CYP2C19 inhibition - 0.7929 79.29%
CYP2D6 inhibition - 0.8870 88.70%
CYP1A2 inhibition - 0.7145 71.45%
CYP2C8 inhibition + 0.7598 75.98%
CYP inhibitory promiscuity - 0.6860 68.60%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4581 45.81%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9129 91.29%
Skin irritation - 0.7251 72.51%
Skin corrosion - 0.9260 92.60%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7222 72.22%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8537 85.37%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5978 59.78%
Acute Oral Toxicity (c) I 0.5935 59.35%
Estrogen receptor binding + 0.8223 82.23%
Androgen receptor binding + 0.7185 71.85%
Thyroid receptor binding + 0.5826 58.26%
Glucocorticoid receptor binding + 0.8129 81.29%
Aromatase binding + 0.7186 71.86%
PPAR gamma + 0.6576 65.76%
Honey bee toxicity - 0.7102 71.02%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9761 97.61%

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 99.74% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.08% 96.38%
CHEMBL2581 P07339 Cathepsin D 97.68% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.60% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.48% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.60% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.03% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.07% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.80% 99.15%
CHEMBL4208 P20618 Proteasome component C5 89.20% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.40% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.34% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.28% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.23% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.12% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.99% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.48% 91.19%
CHEMBL261 P00915 Carbonic anhydrase I 85.30% 96.76%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.12% 97.53%
CHEMBL5028 O14672 ADAM10 83.43% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.96% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.89% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.56% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 82.43% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.96% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.61% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.37% 90.71%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.27% 91.79%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.19% 90.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.07% 97.09%

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 146683423
LOTUS LTS0243550
wikiData Q105255187