[(2S)-2-acetyloxy-3-hydroxypropyl] (1R,2S,4aS,4bR,8aR,10aS)-2-hydroxy-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
| Internal ID | 3d0639be-d1ae-410c-a55e-3276d5b54255 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(2S)-2-acetyloxy-3-hydroxypropyl] (1R,2S,4aS,4bR,8aR,10aS)-2-hydroxy-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O6/c1-16(27)31-17(14-26)15-30-21(28)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)29/h17-20,26,29H,7-15H2,1-6H3/t17-,18+,19-,20+,23+,24-,25-/m0/s1 |
| InChI Key | DQLJXHAJXQDQAP-KOUISDIFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H42O6 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-acetyloxy-3-hydroxypropyl] (1R,2S,4aS,4bR,8aR,10aS)-2-hydroxy-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b1bb01a0-862b-11ee-b2fd-0fc137fb3e9d.jpg "2D Structure of [(2S)-2-acetyloxy-3-hydroxypropyl] (1R,2S,4aS,4bR,8aR,10aS)-2-hydroxy-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | - | 0.5760 | 57.60% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8771 | 87.71% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.8693 | 86.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6163 | 61.63% |
| P-glycoprotein inhibitior | - | 0.4632 | 46.32% |
| P-glycoprotein substrate | - | 0.8055 | 80.55% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | - | 0.8104 | 81.04% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.7290 | 72.90% |
| CYP2C9 inhibition | - | 0.8380 | 83.80% |
| CYP2C19 inhibition | - | 0.8609 | 86.09% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | - | 0.8479 | 84.79% |
| CYP2C8 inhibition | - | 0.6980 | 69.80% |
| CYP inhibitory promiscuity | - | 0.9713 | 97.13% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6951 | 69.51% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.6959 | 69.59% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4165 | 41.65% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6136 | 61.36% |
| skin sensitisation | - | 0.9195 | 91.95% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4577 | 45.77% |
| Acute Oral Toxicity (c) | III | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.8086 | 80.86% |
| Androgen receptor binding | + | 0.5275 | 52.75% |
| Thyroid receptor binding | + | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | + | 0.7536 | 75.36% |
| Aromatase binding | + | 0.6747 | 67.47% |
| PPAR gamma | + | 0.6271 | 62.71% |
| Honey bee toxicity | - | 0.7937 | 79.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9678 | 96.78% |
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 | 97.75% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.39% | 82.69% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.73% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.98% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.49% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.42% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.36% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.01% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.62% | 92.50% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.74% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.11% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.30% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10551002 |
| LOTUS | LTS0257508 |
| wikiData | Q104987013 |