1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-9-one
| Internal ID | 1a7dab9f-c7a4-4fc9-8723-7e7d42619021 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | 1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h6,15-17,19-21,27-28H,7-13H2,1-5H3 |
| InChI Key | KHYDTIKDUFOUBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/85b4d650-8716-11ee-bd04-d936eb60cd90.jpg "2D Structure of 1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.5878 | 58.78% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8682 | 86.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9192 | 91.92% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5958 | 59.58% |
| BSEP inhibitior | + | 0.8599 | 85.99% |
| P-glycoprotein inhibitior | - | 0.7134 | 71.34% |
| P-glycoprotein substrate | - | 0.7302 | 73.02% |
| CYP3A4 substrate | + | 0.6652 | 66.52% |
| CYP2C9 substrate | - | 0.6358 | 63.58% |
| CYP2D6 substrate | - | 0.8238 | 82.38% |
| CYP3A4 inhibition | - | 0.7013 | 70.13% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.9281 | 92.81% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.8436 | 84.36% |
| CYP2C8 inhibition | - | 0.6939 | 69.39% |
| CYP inhibitory promiscuity | - | 0.8778 | 87.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5333 | 53.33% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9645 | 96.45% |
| Skin irritation | + | 0.5608 | 56.08% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.5623 | 56.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4499 | 44.99% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.8066 | 80.66% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6531 | 65.31% |
| Acute Oral Toxicity (c) | III | 0.6695 | 66.95% |
| Estrogen receptor binding | + | 0.7681 | 76.81% |
| Androgen receptor binding | + | 0.6191 | 61.91% |
| Thyroid receptor binding | + | 0.6774 | 67.74% |
| Glucocorticoid receptor binding | + | 0.7895 | 78.95% |
| Aromatase binding | + | 0.7521 | 75.21% |
| PPAR gamma | + | 0.5593 | 55.93% |
| Honey bee toxicity | - | 0.8200 | 82.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.46% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.22% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.29% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.88% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.67% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.82% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.28% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.99% | 94.75% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.56% | 88.84% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.55% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.95% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.71% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9844070 |
| LOTUS | LTS0205117 |
| wikiData | Q105141378 |