(2R,3S,4aS,6aR,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-2,8-diol
| Internal ID | 4657958b-ab2b-4706-befc-149bb2d46555 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3S,4aS,6aR,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-2,8-diol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CC(C(O3)(C)C=C)O)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H](C([C@@H]1CC[C@]3([C@H]2C[C@H]([C@](O3)(C)C=C)O)C)(C)C)O |
| InChI | InChI=1S/C20H34O3/c1-7-19(5)16(22)12-14-18(4)10-9-15(21)17(2,3)13(18)8-11-20(14,6)23-19/h7,13-16,21-22H,1,8-12H2,2-6H3/t13-,14-,15+,16+,18+,19-,20-/m0/s1 |
| InChI Key | LYERZHNUEQDXPY-AFJLWXLSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4aS,6aR,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-2,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/d19a6be0-8623-11ee-9812-1be8c3801db2.jpg "2D Structure of (2R,3S,4aS,6aR,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-2,8-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.5504 | 55.04% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6035 | 60.35% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7071 | 70.71% |
| P-glycoprotein inhibitior | - | 0.8656 | 86.56% |
| P-glycoprotein substrate | - | 0.9136 | 91.36% |
| CYP3A4 substrate | + | 0.6251 | 62.51% |
| CYP2C9 substrate | - | 0.6262 | 62.62% |
| CYP2D6 substrate | - | 0.6909 | 69.09% |
| CYP3A4 inhibition | - | 0.7568 | 75.68% |
| CYP2C9 inhibition | - | 0.9016 | 90.16% |
| CYP2C19 inhibition | - | 0.7192 | 71.92% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.7696 | 76.96% |
| CYP2C8 inhibition | - | 0.6958 | 69.58% |
| CYP inhibitory promiscuity | - | 0.9378 | 93.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6994 | 69.94% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8590 | 85.90% |
| Skin irritation | - | 0.5709 | 57.09% |
| Skin corrosion | - | 0.9123 | 91.23% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5402 | 54.02% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6209 | 62.09% |
| skin sensitisation | - | 0.6515 | 65.15% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7056 | 70.56% |
| Acute Oral Toxicity (c) | III | 0.7297 | 72.97% |
| Estrogen receptor binding | + | 0.7522 | 75.22% |
| Androgen receptor binding | - | 0.5693 | 56.93% |
| Thyroid receptor binding | + | 0.7215 | 72.15% |
| Glucocorticoid receptor binding | + | 0.7940 | 79.40% |
| Aromatase binding | + | 0.6875 | 68.75% |
| PPAR gamma | + | 0.6109 | 61.09% |
| Honey bee toxicity | - | 0.7145 | 71.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9587 | 95.87% |
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 | 95.47% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.66% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.46% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.45% | 98.10% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.49% | 98.35% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.04% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.12% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.58% | 85.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.38% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.30% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.71% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.55% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.31% | 97.25% |
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 | 162914161 |
| LOTUS | LTS0254573 |
| wikiData | Q105159268 |