(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-5b,8,8,11a,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 | a34dba36-6987-4e10-9277-cb401e5da77c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-5b,8,8,11a,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) | CC1(CCCC2(C1CCC3(C2CC(C4(C3CC(C5=C4C(=O)OC5)O)C)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3C[C@@H](C5=C4C(=O)OC5)O)C)O)C)(C)C |
| InChI | InChI=1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)12-19(27)25(5)18(24)11-15(26)14-13-29-21(28)20(14)25/h15-19,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19+,23-,24+,25+/m0/s1 |
| InChI Key | JATZQTKLRUQDOB-VYXBSXJOSA-N |
| Popularity | 1 reference 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 | 4.70 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-5b,8,8,11a,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/af9a97d0-850e-11ee-8159-49d324c7d1b2.jpg "2D Structure of (4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-4,13-dihydroxy-5b,8,8,11a,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 | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.5691 | 56.91% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8491 | 84.91% |
| OATP2B1 inhibitior | - | 0.7303 | 73.03% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5208 | 52.08% |
| BSEP inhibitior | + | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | - | 0.7093 | 70.93% |
| P-glycoprotein substrate | - | 0.7929 | 79.29% |
| CYP3A4 substrate | + | 0.6684 | 66.84% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.7823 | 78.23% |
| CYP2C9 inhibition | - | 0.8455 | 84.55% |
| CYP2C19 inhibition | - | 0.9185 | 91.85% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.8015 | 80.15% |
| CYP2C8 inhibition | - | 0.7724 | 77.24% |
| CYP inhibitory promiscuity | - | 0.9049 | 90.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4724 | 47.24% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8475 | 84.75% |
| Skin irritation | + | 0.5825 | 58.25% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4081 | 40.81% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8295 | 82.95% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4937 | 49.37% |
| Estrogen receptor binding | + | 0.6961 | 69.61% |
| Androgen receptor binding | + | 0.6168 | 61.68% |
| Thyroid receptor binding | + | 0.6763 | 67.63% |
| Glucocorticoid receptor binding | + | 0.8074 | 80.74% |
| Aromatase binding | + | 0.7625 | 76.25% |
| PPAR gamma | + | 0.5235 | 52.35% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 94.59% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.09% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.48% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.60% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.82% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.75% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.98% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.39% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.26% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.05% | 97.14% |
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 | 10834965 |
| LOTUS | LTS0184628 |
| wikiData | Q105124070 |