(1R,3S,5aS,5bR,7aS,11aS,11bS,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol
| Internal ID | 222307b2-25d7-4110-8ced-fb460e0942dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1R,3S,5aS,5bR,7aS,11aS,11bS,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol |
| SMILES (Canonical) | CC1C2=CCC3C4(CCC5C(CCCC5(C4CC(C3(C2C(O1)O)C)O)C)(C)C)C |
| SMILES (Isomeric) | C[C@H]1C2=CC[C@H]3[C@@]4(CC[C@@H]5[C@@]([C@@H]4C[C@H]([C@@]3([C@H]2[C@@H](O1)O)C)O)(CCCC5(C)C)C)C |
| InChI | InChI=1S/C26H42O3/c1-15-16-8-9-18-25(5)13-10-17-23(2,3)11-7-12-24(17,4)19(25)14-20(27)26(18,6)21(16)22(28)29-15/h8,15,17-22,27-28H,7,9-14H2,1-6H3/t15-,17-,18-,19-,20+,21+,22+,24-,25-,26+/m0/s1 |
| InChI Key | QHFVSFLUJAOZGP-MCOSRZOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O3 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5aS,5bR,7aS,11aS,11bS,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol](https://plantaedb.com/storage/docs/compounds/2023/11/15300680-80ed-11ee-8392-7d1ff65b4b09.jpg "2D Structure of (1R,3S,5aS,5bR,7aS,11aS,11bS,13R,13aS,13bS)-3,5b,8,8,11a,13a-hexamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.5172 | 51.72% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6415 | 64.15% |
| OATP2B1 inhibitior | - | 0.7245 | 72.45% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.9779 | 97.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6399 | 63.99% |
| P-glycoprotein inhibitior | - | 0.7553 | 75.53% |
| P-glycoprotein substrate | - | 0.7757 | 77.57% |
| CYP3A4 substrate | + | 0.6544 | 65.44% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7812 | 78.12% |
| CYP3A4 inhibition | - | 0.6505 | 65.05% |
| CYP2C9 inhibition | - | 0.9136 | 91.36% |
| CYP2C19 inhibition | - | 0.8433 | 84.33% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.6879 | 68.79% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7081 | 70.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4793 | 47.93% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | + | 0.5733 | 57.33% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.8087 | 80.87% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7276 | 72.76% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6470 | 64.70% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7363 | 73.63% |
| Acute Oral Toxicity (c) | III | 0.6488 | 64.88% |
| Estrogen receptor binding | + | 0.7948 | 79.48% |
| Androgen receptor binding | + | 0.5656 | 56.56% |
| Thyroid receptor binding | + | 0.7006 | 70.06% |
| Glucocorticoid receptor binding | + | 0.6926 | 69.26% |
| Aromatase binding | + | 0.6695 | 66.95% |
| PPAR gamma | + | 0.5737 | 57.37% |
| Honey bee toxicity | - | 0.8752 | 87.52% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 96.49% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.09% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.25% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.36% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.35% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.22% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.06% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.55% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.07% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.30% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162969976 |
| LOTUS | LTS0023282 |
| wikiData | Q105220895 |