(6-Formyl-5,13-dihydroxy-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl)methyl acetate
| Internal ID | bd224c5d-4a87-4517-b2a9-c92d441a7aff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (6-formyl-5,13-dihydroxy-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-14(24)27-13-22(26)9-8-21-11-16(22)10-15(21)4-5-17-19(2,12-23)18(25)6-7-20(17,21)3/h10,12,16-18,25-26H,4-9,11,13H2,1-3H3 |
| InChI Key | PGBAVWJFPORILI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6-Formyl-5,13-dihydroxy-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6-formyl-513-dihydroxy-26-dimethyl-13-tetracyclo10310110027hexadec-10-enylmethyl-acetate.jpg "2D Structure of (6-Formyl-5,13-dihydroxy-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.5342 | 53.42% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8697 | 86.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6579 | 65.79% |
| BSEP inhibitior | + | 0.8878 | 88.78% |
| P-glycoprotein inhibitior | - | 0.7665 | 76.65% |
| P-glycoprotein substrate | - | 0.5615 | 56.15% |
| CYP3A4 substrate | + | 0.6793 | 67.93% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | - | 0.8617 | 86.17% |
| CYP2C9 inhibition | - | 0.8007 | 80.07% |
| CYP2C19 inhibition | - | 0.9004 | 90.04% |
| CYP2D6 inhibition | - | 0.9553 | 95.53% |
| CYP1A2 inhibition | - | 0.8691 | 86.91% |
| CYP2C8 inhibition | + | 0.4772 | 47.72% |
| CYP inhibitory promiscuity | - | 0.9258 | 92.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6641 | 66.41% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9635 | 96.35% |
| Skin irritation | + | 0.7120 | 71.20% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6614 | 66.14% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5926 | 59.26% |
| skin sensitisation | - | 0.9378 | 93.78% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6321 | 63.21% |
| Acute Oral Toxicity (c) | IV | 0.5402 | 54.02% |
| Estrogen receptor binding | + | 0.9161 | 91.61% |
| Androgen receptor binding | + | 0.6482 | 64.82% |
| Thyroid receptor binding | + | 0.6598 | 65.98% |
| Glucocorticoid receptor binding | + | 0.7926 | 79.26% |
| Aromatase binding | + | 0.7135 | 71.35% |
| PPAR gamma | - | 0.5262 | 52.62% |
| Honey bee toxicity | - | 0.7791 | 77.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 97.34% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.01% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.92% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.56% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.52% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.84% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.88% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.58% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.19% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.61% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.29% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.96% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.14% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.05% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814145 |
| LOTUS | LTS0238102 |
| wikiData | Q104194660 |