(1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate
| Internal ID | c2daaaa9-591f-45f7-9911-5a91d075302c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8-9,17-20,23,30H,7,10-14H2,1-6H3 |
| InChI Key | BJBGDHNOBUEPQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O5 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/983034d0-84a1-11ee-8e38-d73a681b8105.jpg "2D Structure of (1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.5748 | 57.48% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8247 | 82.47% |
| OATP1B3 inhibitior | - | 0.2650 | 26.50% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8176 | 81.76% |
| P-glycoprotein inhibitior | + | 0.6469 | 64.69% |
| P-glycoprotein substrate | - | 0.7933 | 79.33% |
| CYP3A4 substrate | + | 0.7212 | 72.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.6586 | 65.86% |
| CYP2C9 inhibition | - | 0.7668 | 76.68% |
| CYP2C19 inhibition | - | 0.8978 | 89.78% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.5415 | 54.15% |
| CYP2C8 inhibition | + | 0.4641 | 46.41% |
| CYP inhibitory promiscuity | - | 0.9108 | 91.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5411 | 54.11% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9522 | 95.22% |
| Skin irritation | + | 0.5710 | 57.10% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7129 | 71.29% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6498 | 64.98% |
| skin sensitisation | - | 0.7599 | 75.99% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6532 | 65.32% |
| Acute Oral Toxicity (c) | III | 0.4187 | 41.87% |
| Estrogen receptor binding | + | 0.7750 | 77.50% |
| Androgen receptor binding | + | 0.5373 | 53.73% |
| Thyroid receptor binding | + | 0.5717 | 57.17% |
| Glucocorticoid receptor binding | + | 0.7382 | 73.82% |
| Aromatase binding | + | 0.7555 | 75.55% |
| PPAR gamma | + | 0.7078 | 70.78% |
| Honey bee toxicity | - | 0.7103 | 71.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.22% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.18% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.69% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.08% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.56% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.44% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.17% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.77% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.43% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.30% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836287 |
| LOTUS | LTS0049155 |
| wikiData | Q104936948 |