(2S,6S)-2-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,6-dihydro-2H-pyran-6-ol
| Internal ID | dfaa696f-01ac-4c3d-8385-cf5f48f97bf9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,6S)-2-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,6-dihydro-2H-pyran-6-ol |
| SMILES (Canonical) | CC1=CCC(OC1O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)C)C)C |
| SMILES (Isomeric) | CC1=CC[C@H](O[C@@H]1O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h8,19-20,23-26,31-32H,9-17H2,1-7H3/t19-,20+,23-,24-,25-,26-,28+,29+,30-/m0/s1 |
| InChI Key | JEBLLQFKQXEIEX-GTZNHKMNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2S,6S)-2-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,6-dihydro-2H-pyran-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/aedd7e80-8259-11ee-b574-3b893d5663c1.jpg "2D Structure of (2S,6S)-2-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,6-dihydro-2H-pyran-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.5520 | 55.20% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7136 | 71.36% |
| OATP2B1 inhibitior | - | 0.7221 | 72.21% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.9584 | 95.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8211 | 82.11% |
| P-glycoprotein inhibitior | - | 0.4651 | 46.51% |
| P-glycoprotein substrate | - | 0.6883 | 68.83% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | - | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.7745 | 77.45% |
| CYP3A4 inhibition | - | 0.8159 | 81.59% |
| CYP2C9 inhibition | - | 0.9172 | 91.72% |
| CYP2C19 inhibition | - | 0.8924 | 89.24% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.8277 | 82.77% |
| CYP2C8 inhibition | + | 0.5071 | 50.71% |
| CYP inhibitory promiscuity | - | 0.8547 | 85.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6021 | 60.21% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9510 | 95.10% |
| Skin irritation | + | 0.5419 | 54.19% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7433 | 74.33% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6264 | 62.64% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6206 | 62.06% |
| Acute Oral Toxicity (c) | III | 0.5564 | 55.64% |
| Estrogen receptor binding | + | 0.7576 | 75.76% |
| Androgen receptor binding | + | 0.7558 | 75.58% |
| Thyroid receptor binding | + | 0.6950 | 69.50% |
| Glucocorticoid receptor binding | + | 0.8339 | 83.39% |
| Aromatase binding | + | 0.7697 | 76.97% |
| PPAR gamma | + | 0.6323 | 63.23% |
| Honey bee toxicity | - | 0.8260 | 82.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.03% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.29% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.87% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.68% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.99% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.66% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.86% | 91.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.95% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.73% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.19% | 85.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.15% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.09% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163008686 |
| LOTUS | LTS0065930 |
| wikiData | Q105125945 |