13-hydroxy-11a-(hydroxymethyl)-3,5b,8,8,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
| Internal ID | 59de1eff-6e70-4a09-a0d9-69c2bb8c43cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | 13-hydroxy-11a-(hydroxymethyl)-3,5b,8,8,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one |
| SMILES (Canonical) | CC1C2=C(C(=O)O1)C3(C(CC2)C4(CCC5C(CCCC5(C4CC3O)CO)(C)C)C)C |
| SMILES (Isomeric) | CC1C2=C(C(=O)O1)C3(C(CC2)C4(CCC5C(CCCC5(C4CC3O)CO)(C)C)C)C |
| InChI | InChI=1S/C26H40O4/c1-15-16-7-8-18-24(4)12-9-17-23(2,3)10-6-11-26(17,14-27)19(24)13-20(28)25(18,5)21(16)22(29)30-15/h15,17-20,27-28H,6-14H2,1-5H3 |
| InChI Key | CGYKWNAZXSRFCL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 13-hydroxy-11a-(hydroxymethyl)-3,5b,8,8,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/20f24570-82fd-11ee-97d4-ffe025ad786b.jpg "2D Structure of 13-hydroxy-11a-(hydroxymethyl)-3,5b,8,8,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.5539 | 55.39% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8481 | 84.81% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.8820 | 88.20% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8212 | 82.12% |
| OCT2 inhibitior | + | 0.5708 | 57.08% |
| BSEP inhibitior | + | 0.8968 | 89.68% |
| P-glycoprotein inhibitior | - | 0.6542 | 65.42% |
| P-glycoprotein substrate | - | 0.7329 | 73.29% |
| CYP3A4 substrate | + | 0.6868 | 68.68% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | + | 0.5190 | 51.90% |
| CYP2C9 inhibition | - | 0.8774 | 87.74% |
| CYP2C19 inhibition | - | 0.9284 | 92.84% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.8865 | 88.65% |
| CYP2C8 inhibition | - | 0.5650 | 56.50% |
| CYP inhibitory promiscuity | - | 0.7862 | 78.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5275 | 52.75% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8597 | 85.97% |
| Skin irritation | + | 0.5661 | 56.61% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8247 | 82.47% |
| Acute Oral Toxicity (c) | III | 0.7608 | 76.08% |
| Estrogen receptor binding | + | 0.7372 | 73.72% |
| Androgen receptor binding | + | 0.6046 | 60.46% |
| Thyroid receptor binding | + | 0.6815 | 68.15% |
| Glucocorticoid receptor binding | + | 0.7481 | 74.81% |
| Aromatase binding | + | 0.7113 | 71.13% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8489 | 84.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 96.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.96% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.97% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.60% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.72% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.32% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.79% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.42% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.73% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74035158 |
| LOTUS | LTS0007365 |
| wikiData | Q104958399 |