Aphidicolin A24
| Internal ID | 58a72181-5ce5-40d8-a0f3-ff292d74d150 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | [(1S,2S,5R,6R,7R,12S,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-14(24)27-13-19(2)17-5-4-15-10-16-11-21(15,8-9-22(16,26)12-23)20(17,3)7-6-18(19)25/h10,16-18,23,25-26H,4-9,11-13H2,1-3H3/t16-,17+,18-,19+,20+,21+,22+/m1/s1 |
| InChI Key | TUTOSPSPBZUUEE-ALHBQKHBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9715 | 97.15% |
| Caco-2 | + | 0.7363 | 73.63% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8205 | 82.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8851 | 88.51% |
| OATP1B3 inhibitior | + | 0.8453 | 84.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7276 | 72.76% |
| BSEP inhibitior | + | 0.9310 | 93.10% |
| P-glycoprotein inhibitior | - | 0.8366 | 83.66% |
| P-glycoprotein substrate | - | 0.6508 | 65.08% |
| CYP3A4 substrate | + | 0.7024 | 70.24% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.8972 | 89.72% |
| CYP2C9 inhibition | - | 0.8058 | 80.58% |
| CYP2C19 inhibition | - | 0.8248 | 82.48% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.8457 | 84.57% |
| CYP2C8 inhibition | + | 0.4790 | 47.90% |
| CYP inhibitory promiscuity | - | 0.9530 | 95.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6674 | 66.74% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9734 | 97.34% |
| Skin irritation | + | 0.5227 | 52.27% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5627 | 56.27% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7425 | 74.25% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6227 | 62.27% |
| Acute Oral Toxicity (c) | III | 0.5582 | 55.82% |
| Estrogen receptor binding | + | 0.8710 | 87.10% |
| Androgen receptor binding | + | 0.6424 | 64.24% |
| Thyroid receptor binding | + | 0.6824 | 68.24% |
| Glucocorticoid receptor binding | + | 0.8641 | 86.41% |
| Aromatase binding | + | 0.8491 | 84.91% |
| PPAR gamma | + | 0.5518 | 55.18% |
| Honey bee toxicity | - | 0.8081 | 80.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 96.25% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.35% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.11% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.12% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.76% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.65% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.44% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.84% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.44% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.13% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.63% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.06% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.20% | 89.05% |
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 | 145721114 |
| LOTUS | LTS0074869 |
| wikiData | Q105265030 |