(9-Acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) acetate
| Internal ID | 5f52993f-076e-46a4-aed5-fb8f20a65a27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | (9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O7/c1-13(2)16-8-10-23(6,30-14(3)25)20-17-12-22(5,28)18(27)9-11-24(7,31-15(4)26)21(29-17)19(16)20/h13,16-21,27-28H,8-12H2,1-7H3 |
| InChI Key | KHUQOYYLDDDPIZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O7 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (9-Acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7a2485b0-8212-11ee-8c88-f3b3fa59b6db.jpg "2D Structure of (9-Acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9415 | 94.15% |
| Caco-2 | - | 0.6148 | 61.48% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7971 | 79.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.8916 | 89.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.5976 | 59.76% |
| P-glycoprotein inhibitior | - | 0.5342 | 53.42% |
| P-glycoprotein substrate | - | 0.7149 | 71.49% |
| CYP3A4 substrate | + | 0.6609 | 66.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.6487 | 64.87% |
| CYP2C9 inhibition | - | 0.7977 | 79.77% |
| CYP2C19 inhibition | - | 0.7354 | 73.54% |
| CYP2D6 inhibition | - | 0.9676 | 96.76% |
| CYP1A2 inhibition | - | 0.6495 | 64.95% |
| CYP2C8 inhibition | - | 0.7346 | 73.46% |
| CYP inhibitory promiscuity | - | 0.9848 | 98.48% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | - | 0.5174 | 51.74% |
| Skin corrosion | - | 0.8627 | 86.27% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4204 | 42.04% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5082 | 50.82% |
| skin sensitisation | - | 0.8616 | 86.16% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7839 | 78.39% |
| Acute Oral Toxicity (c) | I | 0.3487 | 34.87% |
| Estrogen receptor binding | + | 0.8231 | 82.31% |
| Androgen receptor binding | + | 0.6521 | 65.21% |
| Thyroid receptor binding | + | 0.6262 | 62.62% |
| Glucocorticoid receptor binding | + | 0.7403 | 74.03% |
| Aromatase binding | + | 0.7192 | 71.92% |
| PPAR gamma | - | 0.4879 | 48.79% |
| Honey bee toxicity | - | 0.7961 | 79.61% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 | 97.68% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.96% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.53% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.34% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.09% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.62% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.41% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.34% | 97.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.16% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.15% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.50% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.52% | 91.24% |
| CHEMBL204 | P00734 | Thrombin | 84.50% | 96.01% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.18% | 92.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.93% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.87% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.49% | 93.04% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.28% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.00% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74963520 |
| LOTUS | LTS0180483 |
| wikiData | Q105141339 |