[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
| Internal ID | 3744529d-706e-41dc-8271-37a02cbd5dfe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O5/c1-16-8-9-20-24(5)12-7-11-23(3,4)19(24)10-13-25(20,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h18-21,27H,1,7-15H2,2-6H3/t18-,19+,20-,21+,24+,25-/m0/s1 |
| InChI Key | MRIXNVIBMMFXCM-RLBPEOPASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.67 |
| 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,4aS,4bR,8aR,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/84ba8300-819e-11ee-bbfc-0f63e1369a4b.jpg "2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | - | 0.6077 | 60.77% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7900 | 79.00% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8640 | 86.40% |
| OATP1B3 inhibitior | + | 0.8991 | 89.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6958 | 69.58% |
| P-glycoprotein inhibitior | - | 0.5449 | 54.49% |
| P-glycoprotein substrate | - | 0.8035 | 80.35% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.6813 | 68.13% |
| CYP2C9 inhibition | - | 0.7627 | 76.27% |
| CYP2C19 inhibition | - | 0.7892 | 78.92% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.8613 | 86.13% |
| CYP2C8 inhibition | - | 0.6828 | 68.28% |
| CYP inhibitory promiscuity | - | 0.9057 | 90.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6218 | 62.18% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8714 | 87.14% |
| Skin irritation | - | 0.5926 | 59.26% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4186 | 41.86% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7827 | 78.27% |
| skin sensitisation | - | 0.6604 | 66.04% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6392 | 63.92% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4510 | 45.10% |
| Acute Oral Toxicity (c) | III | 0.6646 | 66.46% |
| Estrogen receptor binding | + | 0.6833 | 68.33% |
| Androgen receptor binding | + | 0.6461 | 64.61% |
| Thyroid receptor binding | + | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | + | 0.7622 | 76.22% |
| Aromatase binding | + | 0.7426 | 74.26% |
| PPAR gamma | - | 0.5770 | 57.70% |
| Honey bee toxicity | - | 0.8204 | 82.04% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 99.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.51% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.73% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.66% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.72% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.44% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.28% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.08% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.70% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.51% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.17% | 94.33% |
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 | 10717037 |
| LOTUS | LTS0230883 |
| wikiData | Q105170629 |