(1,4-dihydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate
| Internal ID | 410775b2-617f-4633-a279-07836f3ee128 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1,4-dihydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O6/c1-14(28)32-19-13-17-25(4)10-7-9-24(2,3)16(25)8-11-26(17,5)18-12-15(29)20-21(27(18,19)6)23(31)33-22(20)30/h15-19,23,29,31H,7-13H2,1-6H3 |
| InChI Key | RGURHVHMFJDSOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O6 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1,4-dihydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dffc9f70-8272-11ee-89da-93bfa30777c7.jpg "2D Structure of (1,4-dihydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.5941 | 59.41% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7934 | 79.34% |
| OATP2B1 inhibitior | - | 0.7270 | 72.70% |
| OATP1B1 inhibitior | + | 0.8360 | 83.60% |
| OATP1B3 inhibitior | + | 0.8914 | 89.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6743 | 67.43% |
| P-glycoprotein inhibitior | - | 0.4662 | 46.62% |
| P-glycoprotein substrate | - | 0.8349 | 83.49% |
| CYP3A4 substrate | + | 0.7033 | 70.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | - | 0.5510 | 55.10% |
| CYP2C9 inhibition | - | 0.7999 | 79.99% |
| CYP2C19 inhibition | - | 0.9347 | 93.47% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.7016 | 70.16% |
| CYP2C8 inhibition | - | 0.6074 | 60.74% |
| CYP inhibitory promiscuity | - | 0.9103 | 91.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4779 | 47.79% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9159 | 91.59% |
| Skin irritation | + | 0.6025 | 60.25% |
| Skin corrosion | - | 0.9129 | 91.29% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4008 | 40.08% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.7707 | 77.07% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6878 | 68.78% |
| Acute Oral Toxicity (c) | I | 0.6971 | 69.71% |
| Estrogen receptor binding | + | 0.7709 | 77.09% |
| Androgen receptor binding | + | 0.6220 | 62.20% |
| Thyroid receptor binding | + | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | + | 0.7041 | 70.41% |
| Aromatase binding | + | 0.7681 | 76.81% |
| PPAR gamma | + | 0.7703 | 77.03% |
| Honey bee toxicity | - | 0.7477 | 74.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 95.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.18% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.07% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.71% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.07% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.73% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.87% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.40% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.23% | 98.10% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.13% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.49% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.18% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.12% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.50% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.66% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.36% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.69% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.26% | 93.04% |
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 | 73803825 |
| LOTUS | LTS0160651 |
| wikiData | Q105236098 |