3-Deoxyaphidicolin
| Internal ID | 498d046b-94ae-403c-b1aa-bb700a1d488c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (2S,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3C24CCC(C(C3)C4)(CO)O)C)CO |
| SMILES (Isomeric) | C[C@]1(CCC[C@]2([C@H]1CC[C@@H]3C24CC[C@@]([C@H](C3)C4)(CO)O)C)CO |
| InChI | InChI=1S/C20H34O3/c1-17(12-21)6-3-7-18(2)16(17)5-4-14-10-15-11-19(14,18)8-9-20(15,23)13-22/h14-16,21-23H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19?,20-/m0/s1 |
| InChI Key | VHWTVINEPPOCLA-XLABTPETSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 85483-00-7 |
| HB3723 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | + | 0.6702 | 67.02% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4881 | 48.81% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8180 | 81.80% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7541 | 75.41% |
| BSEP inhibitior | - | 0.6328 | 63.28% |
| P-glycoprotein inhibitior | - | 0.9161 | 91.61% |
| P-glycoprotein substrate | - | 0.7571 | 75.71% |
| CYP3A4 substrate | + | 0.6530 | 65.30% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.7763 | 77.63% |
| CYP3A4 inhibition | - | 0.9145 | 91.45% |
| CYP2C9 inhibition | - | 0.7113 | 71.13% |
| CYP2C19 inhibition | - | 0.7316 | 73.16% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.7375 | 73.75% |
| CYP2C8 inhibition | - | 0.7101 | 71.01% |
| CYP inhibitory promiscuity | - | 0.9575 | 95.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6923 | 69.23% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8732 | 87.32% |
| Skin irritation | - | 0.7374 | 73.74% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5623 | 56.23% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5471 | 54.71% |
| skin sensitisation | - | 0.8185 | 81.85% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6876 | 68.76% |
| Acute Oral Toxicity (c) | III | 0.6291 | 62.91% |
| Estrogen receptor binding | + | 0.8010 | 80.10% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | + | 0.7140 | 71.40% |
| Aromatase binding | + | 0.6758 | 67.58% |
| PPAR gamma | - | 0.7280 | 72.80% |
| Honey bee toxicity | - | 0.9028 | 90.28% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5046 | 50.46% |
| Fish aquatic toxicity | + | 0.7981 | 79.81% |
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 | 98.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.09% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.10% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.74% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.79% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.46% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.75% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.52% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.82% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.22% | 90.08% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.35% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.03% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.97% | 92.94% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.73% | 99.29% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.35% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.25% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.19% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.79% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.56% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.25% | 96.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.49% | 97.64% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.28% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135046 |
| LOTUS | LTS0145813 |
| wikiData | Q105286663 |