(4-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-yl) acetate
| Internal ID | a434f13a-084d-4931-b25d-f33b3883a005 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (4-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O4/c1-16(28)31-23-13-21-25(4)10-7-9-24(2,3)20(25)8-11-26(21,5)22-12-19(29)17-14-30-15-18(17)27(22,23)6/h14-15,19-23,29H,7-13H2,1-6H3 |
| InChI Key | STNCPASBTRDSBG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1d76f100-8561-11ee-a7f1-09e5cacf1031.jpg "2D Structure of (4-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.5503 | 55.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7022 | 70.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8184 | 81.84% |
| OATP1B3 inhibitior | + | 0.9109 | 91.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9622 | 96.22% |
| P-glycoprotein inhibitior | + | 0.5738 | 57.38% |
| P-glycoprotein substrate | - | 0.8219 | 82.19% |
| CYP3A4 substrate | + | 0.7021 | 70.21% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.6591 | 65.91% |
| CYP2C9 inhibition | - | 0.6419 | 64.19% |
| CYP2C19 inhibition | - | 0.6796 | 67.96% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.7078 | 70.78% |
| CYP2C8 inhibition | + | 0.5637 | 56.37% |
| CYP inhibitory promiscuity | - | 0.9427 | 94.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.5867 | 58.67% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8051 | 80.51% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8611 | 86.11% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6465 | 64.65% |
| Acute Oral Toxicity (c) | III | 0.3870 | 38.70% |
| Estrogen receptor binding | + | 0.8409 | 84.09% |
| Androgen receptor binding | + | 0.6117 | 61.17% |
| Thyroid receptor binding | + | 0.6504 | 65.04% |
| Glucocorticoid receptor binding | + | 0.8554 | 85.54% |
| Aromatase binding | + | 0.7745 | 77.45% |
| PPAR gamma | + | 0.7431 | 74.31% |
| Honey bee toxicity | - | 0.8053 | 80.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 97.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.17% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.61% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.00% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.08% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.79% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.55% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.32% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.96% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.84% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.24% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.11% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.61% | 92.62% |
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 | 74052396 |
| LOTUS | LTS0260284 |
| wikiData | Q105260426 |