[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2S,4aS,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,4a,5,6,7,8a,9,10-octahydrophenanthrene-1-carboxylate
| Internal ID | 55f3c915-45ee-4ccd-96bf-5ea02bc88f5b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2S,4aS,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,4a,5,6,7,8a,9,10-octahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H39ClO5/c1-16(27)30-14-17(28)15-31-21(29)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)26/h9,13,17-20,28H,7-8,10-12,14-15H2,1-6H3/t17-,18+,19-,20+,23+,24-,25-/m0/s1 |
| InChI Key | QDHZMQGMRKEOHX-KOUISDIFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H39ClO5 |
| Molecular Weight | 455.00 g/mol |
| Exact Mass | 454.2486020 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2S,4aS,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,4a,5,6,7,8a,9,10-octahydrophenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cf925390-8680-11ee-82f4-997afcf22aac.jpg "2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2S,4aS,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,4a,5,6,7,8a,9,10-octahydrophenanthrene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | - | 0.6390 | 63.90% |
| Blood Brain Barrier | + | 0.7771 | 77.71% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7950 | 79.50% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.8507 | 85.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7355 | 73.55% |
| P-glycoprotein inhibitior | - | 0.4944 | 49.44% |
| P-glycoprotein substrate | - | 0.7444 | 74.44% |
| CYP3A4 substrate | + | 0.6794 | 67.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.8242 | 82.42% |
| CYP2C9 inhibition | - | 0.7777 | 77.77% |
| CYP2C19 inhibition | - | 0.7961 | 79.61% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8630 | 86.30% |
| CYP2C8 inhibition | - | 0.6279 | 62.79% |
| CYP inhibitory promiscuity | - | 0.9007 | 90.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9460 | 94.60% |
| Skin irritation | - | 0.6591 | 65.91% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6580 | 65.80% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6901 | 69.01% |
| skin sensitisation | - | 0.7672 | 76.72% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5655 | 56.55% |
| Acute Oral Toxicity (c) | III | 0.6681 | 66.81% |
| Estrogen receptor binding | + | 0.7896 | 78.96% |
| Androgen receptor binding | + | 0.5849 | 58.49% |
| Thyroid receptor binding | + | 0.6868 | 68.68% |
| Glucocorticoid receptor binding | + | 0.7927 | 79.27% |
| Aromatase binding | + | 0.7046 | 70.46% |
| PPAR gamma | - | 0.4884 | 48.84% |
| Honey bee toxicity | - | 0.7408 | 74.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 98.75% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.50% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.96% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.92% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.82% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.33% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.82% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.20% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.24% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.03% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.92% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.25% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.36% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162984868 |
| LOTUS | LTS0023263 |
| wikiData | Q105218827 |