13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one
| Internal ID | 7c21e1af-240a-4caf-bdc4-c279a1adc96d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | 13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC(C4(C3CC(=O)C5=COC=C54)C)O)C)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC3(C2CC(C4(C3CC(=O)C5=COC=C54)C)O)C)C)C |
| InChI | InChI=1S/C25H36O3/c1-22(2)8-6-9-23(3)18(22)7-10-24(4)19(23)12-21(27)25(5)16-14-28-13-15(16)17(26)11-20(24)25/h13-14,18-21,27H,6-12H2,1-5H3 |
| InChI Key | OBGAYCPJDDFTFT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O3 |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.75 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/4bca5800-857c-11ee-8388-3f446a74bc91.jpg "2D Structure of 13-hydroxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydro-5H-phenanthro[2,1-e][2]benzofuran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.5901 | 59.01% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7073 | 70.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8096 | 80.96% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9213 | 92.13% |
| P-glycoprotein inhibitior | - | 0.5144 | 51.44% |
| P-glycoprotein substrate | - | 0.7956 | 79.56% |
| CYP3A4 substrate | + | 0.6574 | 65.74% |
| CYP2C9 substrate | + | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7825 | 78.25% |
| CYP3A4 inhibition | - | 0.8192 | 81.92% |
| CYP2C9 inhibition | - | 0.6730 | 67.30% |
| CYP2C19 inhibition | - | 0.6559 | 65.59% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.5961 | 59.61% |
| CYP2C8 inhibition | - | 0.6922 | 69.22% |
| CYP inhibitory promiscuity | - | 0.8868 | 88.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5742 | 57.42% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9460 | 94.60% |
| Skin irritation | - | 0.5560 | 55.60% |
| Skin corrosion | - | 0.9159 | 91.59% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7251 | 72.51% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7033 | 70.33% |
| Acute Oral Toxicity (c) | III | 0.5445 | 54.45% |
| Estrogen receptor binding | + | 0.7944 | 79.44% |
| Androgen receptor binding | + | 0.5692 | 56.92% |
| Thyroid receptor binding | + | 0.7744 | 77.44% |
| Glucocorticoid receptor binding | + | 0.8360 | 83.60% |
| Aromatase binding | + | 0.8106 | 81.06% |
| PPAR gamma | + | 0.6554 | 65.54% |
| Honey bee toxicity | - | 0.8341 | 83.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 95.10% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.93% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.16% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.75% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.50% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.46% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.12% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.94% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.44% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.08% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.49% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.08% | 96.09% |
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 | 73197706 |
| LOTUS | LTS0132558 |
| wikiData | Q105188989 |