(3R,3'S,8R,9R,10R,13S,14S,17S)-3'-[(1S,2S,3S)-1-hydroxy-2,3,4-trimethylpentyl]-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
| Internal ID | 54b79349-e735-421d-b698-c60eacc4dcf2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3R,3'S,8R,9R,10R,13S,14S,17S)-3'-[(1S,2S,3S)-1-hydroxy-2,3,4-trimethylpentyl]-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol |
| SMILES (Canonical) | CC(C)C(C)C(C)C(C1(C2(O1)CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]([C@@H](C)C(C)C)[C@@H]([C@]1([C@]2(O1)CC[C@@H]3[C@@]2(CC[C@@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)O)C)C)C)O |
| InChI | InChI=1S/C29H48O3/c1-17(2)18(3)19(4)25(31)28(7)29(32-28)15-12-24-22-9-8-20-16-21(30)10-13-26(20,5)23(22)11-14-27(24,29)6/h8,17-19,21-25,30-31H,9-16H2,1-7H3/t18-,19-,21+,22+,23+,24-,25-,26-,27-,28-,29-/m0/s1 |
| InChI Key | CIBBJGAKYYGAAG-BCEFRXMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3R,3'S,8R,9R,10R,13S,14S,17S)-3'-[(1S,2S,3S)-1-hydroxy-2,3,4-trimethylpentyl]-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/87cdd230-868d-11ee-beb8-9711e484539e.jpg "2D Structure of (3R,3'S,8R,9R,10R,13S,14S,17S)-3'-[(1S,2S,3S)-1-hydroxy-2,3,4-trimethylpentyl]-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5241 | 52.41% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5692 | 56.92% |
| OATP2B1 inhibitior | - | 0.7219 | 72.19% |
| OATP1B1 inhibitior | + | 0.9206 | 92.06% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5378 | 53.78% |
| P-glycoprotein inhibitior | - | 0.6213 | 62.13% |
| P-glycoprotein substrate | + | 0.5582 | 55.82% |
| CYP3A4 substrate | + | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.7134 | 71.34% |
| CYP3A4 inhibition | - | 0.8904 | 89.04% |
| CYP2C9 inhibition | - | 0.6801 | 68.01% |
| CYP2C19 inhibition | - | 0.6256 | 62.56% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.6544 | 65.44% |
| CYP2C8 inhibition | + | 0.6540 | 65.40% |
| CYP inhibitory promiscuity | - | 0.8086 | 80.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5184 | 51.84% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9517 | 95.17% |
| Skin irritation | - | 0.5658 | 56.58% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4049 | 40.49% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6930 | 69.30% |
| skin sensitisation | - | 0.6889 | 68.89% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7334 | 73.34% |
| Acute Oral Toxicity (c) | III | 0.4326 | 43.26% |
| Estrogen receptor binding | + | 0.8179 | 81.79% |
| Androgen receptor binding | + | 0.8125 | 81.25% |
| Thyroid receptor binding | + | 0.6826 | 68.26% |
| Glucocorticoid receptor binding | + | 0.7686 | 76.86% |
| Aromatase binding | + | 0.6772 | 67.72% |
| PPAR gamma | + | 0.5202 | 52.02% |
| Honey bee toxicity | - | 0.7733 | 77.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9489 | 94.89% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.73% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.41% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.91% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.17% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.37% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.28% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.03% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.88% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.35% | 95.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.52% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.15% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163045603 |
| LOTUS | LTS0148674 |
| wikiData | Q104959571 |