Aplidiasterol A
| Internal ID | 58fa4de9-c9e0-4221-bea0-c313b185dacb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R,4aS,6S,8aS)-4,6-dihydroxy-2-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC(C1(C)CCO)C2=CC(C3CC(CCC3(C2=O)C)O)O |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)C2=C[C@H]([C@H]3C[C@H](CC[C@@]3(C2=O)C)O)O |
| InChI | InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3/t18-,19+,21-,22+,23-,24-,26-,27+/m1/s1 |
| InChI Key | JBBOTAYOANLXIB-PLLPRJTASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H46O4 |
| Molecular Weight | 434.70 g/mol |
| Exact Mass | 434.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| (4R,4aS,6S,8aS)-4,6-dihydroxy-2-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.5455 | 54.55% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8489 | 84.89% |
| OATP2B1 inhibitior | - | 0.7197 | 71.97% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5266 | 52.66% |
| BSEP inhibitior | + | 0.7093 | 70.93% |
| P-glycoprotein inhibitior | - | 0.6068 | 60.68% |
| P-glycoprotein substrate | + | 0.5996 | 59.96% |
| CYP3A4 substrate | + | 0.6649 | 66.49% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.7418 | 74.18% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.9456 | 94.56% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.9334 | 93.34% |
| CYP2C8 inhibition | - | 0.7249 | 72.49% |
| CYP inhibitory promiscuity | - | 0.7553 | 75.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6838 | 68.38% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.5331 | 53.31% |
| Skin corrosion | - | 0.9694 | 96.94% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5741 | 57.41% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6317 | 63.17% |
| skin sensitisation | - | 0.8007 | 80.07% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7011 | 70.11% |
| Acute Oral Toxicity (c) | III | 0.7062 | 70.62% |
| Estrogen receptor binding | + | 0.7604 | 76.04% |
| Androgen receptor binding | + | 0.6800 | 68.00% |
| Thyroid receptor binding | + | 0.6433 | 64.33% |
| Glucocorticoid receptor binding | + | 0.7374 | 73.74% |
| Aromatase binding | - | 0.5490 | 54.90% |
| PPAR gamma | - | 0.5139 | 51.39% |
| Honey bee toxicity | - | 0.8455 | 84.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.42% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.42% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.55% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.78% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.26% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.56% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.33% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.27% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.65% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.32% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.13% | 93.56% |
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 | 21578736 |
| LOTUS | LTS0007533 |
| wikiData | Q105124208 |