[5,13-Dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl]methyl acetate
| Internal ID | 0b98cc37-2364-43ad-a760-c85c8b9da86f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | [5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC23CC1C=C2CCC4C3(CCC(C4(C)CO)O)C)O |
| SMILES (Isomeric) | CC(=O)OCC1(CCC23CC1C=C2CCC4C3(CCC(C4(C)CO)O)C)O |
| InChI | InChI=1S/C22H34O5/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/h10,16-18,23,25-26H,4-9,11-13H2,1-3H3 |
| InChI Key | UDOUCXFBZBBUEB-UHFFFAOYSA-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 | 2.30 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [5,13-Dihydroxy-6-(hydroxymethyl)-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/df765e50-8683-11ee-a6bb-8bcc1ae74aee.jpg "2D Structure of [5,13-Dihydroxy-6-(hydroxymethyl)-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 | + | 0.9679 | 96.79% |
| Caco-2 | + | 0.5437 | 54.37% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7668 | 76.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.8248 | 82.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6619 | 66.19% |
| BSEP inhibitior | + | 0.8971 | 89.71% |
| P-glycoprotein inhibitior | - | 0.8475 | 84.75% |
| P-glycoprotein substrate | - | 0.5843 | 58.43% |
| CYP3A4 substrate | + | 0.6921 | 69.21% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.9418 | 94.18% |
| CYP2C9 inhibition | - | 0.7930 | 79.30% |
| CYP2C19 inhibition | - | 0.8410 | 84.10% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.9062 | 90.62% |
| CYP2C8 inhibition | + | 0.4458 | 44.58% |
| CYP inhibitory promiscuity | - | 0.9137 | 91.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7008 | 70.08% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | + | 0.5329 | 53.29% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6690 | 66.90% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7050 | 70.50% |
| skin sensitisation | - | 0.9290 | 92.90% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5811 | 58.11% |
| Acute Oral Toxicity (c) | III | 0.6580 | 65.80% |
| Estrogen receptor binding | + | 0.8584 | 85.84% |
| Androgen receptor binding | + | 0.6616 | 66.16% |
| Thyroid receptor binding | + | 0.6636 | 66.36% |
| Glucocorticoid receptor binding | + | 0.8162 | 81.62% |
| Aromatase binding | + | 0.7702 | 77.02% |
| PPAR gamma | - | 0.5302 | 53.02% |
| Honey bee toxicity | - | 0.7831 | 78.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 | 95.31% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.20% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.05% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.38% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.15% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.40% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.55% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.06% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.66% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.34% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.22% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 82.37% | 97.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.53% | 86.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.62% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814156 |
| LOTUS | LTS0142314 |
| wikiData | Q104198098 |