[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
| Internal ID | c6896d4c-0e79-4cb4-9b50-d8126be26c62 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O6/c1-18-10-13-26(6)23(17-32-21(4)29)8-7-9-24(26)25(18,5)14-11-22(16-31-20(3)28)12-15-30-19(2)27/h8,12,18,24H,7,9-11,13-17H2,1-6H3/b22-12-/t18-,24-,25+,26+/m1/s1 |
| InChI Key | TYVLZGIMHLUVRG-OUVCVVHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H40O6 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d277a3c0-83c7-11ee-8c01-25d5fd3c94a4.jpg "2D Structure of [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.4948 | 49.48% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7383 | 73.83% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.8804 | 88.04% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9850 | 98.50% |
| P-glycoprotein inhibitior | + | 0.7292 | 72.92% |
| P-glycoprotein substrate | - | 0.7276 | 72.76% |
| CYP3A4 substrate | + | 0.6329 | 63.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7787 | 77.87% |
| CYP2C9 inhibition | - | 0.7828 | 78.28% |
| CYP2C19 inhibition | - | 0.6710 | 67.10% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | - | 0.8086 | 80.86% |
| CYP2C8 inhibition | + | 0.5695 | 56.95% |
| CYP inhibitory promiscuity | - | 0.5453 | 54.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5373 | 53.73% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.8910 | 89.10% |
| Skin irritation | - | 0.6966 | 69.66% |
| Skin corrosion | - | 0.9852 | 98.52% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7710 | 77.10% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5858 | 58.58% |
| skin sensitisation | - | 0.6677 | 66.77% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6162 | 61.62% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5854 | 58.54% |
| Estrogen receptor binding | + | 0.7543 | 75.43% |
| Androgen receptor binding | + | 0.5790 | 57.90% |
| Thyroid receptor binding | + | 0.5963 | 59.63% |
| Glucocorticoid receptor binding | + | 0.7302 | 73.02% |
| Aromatase binding | + | 0.6577 | 65.77% |
| PPAR gamma | + | 0.5734 | 57.34% |
| Honey bee toxicity | - | 0.8003 | 80.03% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.37% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.71% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.74% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.58% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.62% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.64% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.60% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.19% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162907155 |
| LOTUS | LTS0187976 |
| wikiData | Q105267756 |