Aphidicolin A38
| Internal ID | 008d611a-ff0d-4aae-9d40-ded56243e20e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (1S,2S,5S,6S,7R,12S,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-6-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h9,11,14-16,22-24H,3-8,10,12H2,1-2H3/t14-,15+,16+,17+,18+,19+,20+/m1/s1 |
| InChI Key | KZRJAXKCOWVRTH-WDCLZLQXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (1S,2S,5S,6S,7R,12S,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-6-carbaldehyde |
| (1S,2S,5S,6S,7R,12S,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyltetracyclo(10.3.1.01,10.02,7)hexadec-10-ene-6-carbaldehyde |
| RefChem:113348 |
| CHEBI:224854 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.6417 | 64.17% |
| Blood Brain Barrier | + | 0.6355 | 63.55% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8034 | 80.34% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.8974 | 89.74% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5673 | 56.73% |
| BSEP inhibitior | + | 0.7465 | 74.65% |
| P-glycoprotein inhibitior | - | 0.8987 | 89.87% |
| P-glycoprotein substrate | - | 0.6435 | 64.35% |
| CYP3A4 substrate | + | 0.6587 | 65.87% |
| CYP2C9 substrate | + | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.7910 | 79.10% |
| CYP3A4 inhibition | - | 0.9025 | 90.25% |
| CYP2C9 inhibition | - | 0.8340 | 83.40% |
| CYP2C19 inhibition | - | 0.8431 | 84.31% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.8547 | 85.47% |
| CYP2C8 inhibition | - | 0.6959 | 69.59% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6754 | 67.54% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9826 | 98.26% |
| Skin irritation | + | 0.5333 | 53.33% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7038 | 70.38% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9010 | 90.10% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6545 | 65.45% |
| Acute Oral Toxicity (c) | III | 0.6292 | 62.92% |
| Estrogen receptor binding | + | 0.8424 | 84.24% |
| Androgen receptor binding | + | 0.6421 | 64.21% |
| Thyroid receptor binding | + | 0.6599 | 65.99% |
| Glucocorticoid receptor binding | + | 0.7408 | 74.08% |
| Aromatase binding | + | 0.7105 | 71.05% |
| PPAR gamma | + | 0.5267 | 52.67% |
| Honey bee toxicity | - | 0.8521 | 85.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.08% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.83% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.43% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.81% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.54% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.75% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.76% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.37% | 82.69% |
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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| PubChem | 145721129 |
| LOTUS | LTS0147080 |
| wikiData | Q105148408 |