Austalide N
| Internal ID | 07ad2a73-b3aa-40b1-82c8-8d1337f7b5a1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | [(1R,2R,4S,15S,16S,17R,20S)-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-15-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O10/c1-13-15-12-34-23(31)17(15)20(32-7)18-19(13)36-26(6)11-16(30)28-24(3,4)37-27(33-8,38-28)10-9-25(28,5)22(26)21(18)35-14(2)29/h16,21-22,30H,9-12H2,1-8H3/t16-,21-,22-,25-,26+,27+,28-/m1/s1 |
| InChI Key | LAWHMUYVIUCKNM-NOJKAEQMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H36O10 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| [(1R,2R,4S,15S,16S,17R,20S)-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-15-yl] acetate |
| ((1R,2R,4S,15S,16S,17R,20S)-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo(18.2.1.01,17.04,16.06,14.08,12)tricosa-6(14),7,12-trien-15-yl) acetate |
| RefChem:115669 |
| CHEBI:212354 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | - | 0.6380 | 63.80% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7413 | 74.13% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.8691 | 86.91% |
| OATP1B3 inhibitior | + | 0.8578 | 85.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9351 | 93.51% |
| P-glycoprotein inhibitior | + | 0.7033 | 70.33% |
| P-glycoprotein substrate | + | 0.5733 | 57.33% |
| CYP3A4 substrate | + | 0.7126 | 71.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | - | 0.8122 | 81.22% |
| CYP2C9 inhibition | - | 0.7102 | 71.02% |
| CYP2C19 inhibition | - | 0.7327 | 73.27% |
| CYP2D6 inhibition | - | 0.8836 | 88.36% |
| CYP1A2 inhibition | - | 0.6930 | 69.30% |
| CYP2C8 inhibition | + | 0.6720 | 67.20% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5536 | 55.36% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8500 | 85.00% |
| Skin irritation | - | 0.7893 | 78.93% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7057 | 70.57% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8533 | 85.33% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6918 | 69.18% |
| Acute Oral Toxicity (c) | III | 0.3520 | 35.20% |
| Estrogen receptor binding | + | 0.8119 | 81.19% |
| Androgen receptor binding | + | 0.7559 | 75.59% |
| Thyroid receptor binding | + | 0.5917 | 59.17% |
| Glucocorticoid receptor binding | + | 0.8176 | 81.76% |
| Aromatase binding | + | 0.8053 | 80.53% |
| PPAR gamma | + | 0.7586 | 75.86% |
| Honey bee toxicity | - | 0.7510 | 75.10% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9404 | 94.04% |
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 | 98.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.50% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.54% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.40% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.28% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.56% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.29% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.04% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.43% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.31% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.63% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.97% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.59% | 96.77% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.18% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.27% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.53% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.98% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.81% | 90.00% |
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.
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| There are no matching plants. |
| PubChem | 56839851 |
| LOTUS | LTS0200189 |
| wikiData | Q77494340 |