(3S,4S,5S,9R,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 23593683-243b-4499-bad2-db6d4871c5a6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,4S,5S,9R,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1O)C)C)C(C)C=CC(C)C(C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CCC3=C4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)/C=C/[C@H](C)C(C)C |
| InChI | InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-9,18-21,23-24,26-27,30H,10-17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,26-,27-,28+,29-/m0/s1 |
| InChI Key | GLMODYUVPPNCQV-XQDHGAOQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,9R,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9c350d10-7f2c-11ee-8045-cbdcdd57528d.jpg "2D Structure of (3S,4S,5S,9R,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6254 | 62.54% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4986 | 49.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7977 | 79.77% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7918 | 79.18% |
| P-glycoprotein inhibitior | - | 0.4425 | 44.25% |
| P-glycoprotein substrate | - | 0.7183 | 71.83% |
| CYP3A4 substrate | + | 0.6540 | 65.40% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.8330 | 83.30% |
| CYP2C19 inhibition | - | 0.7211 | 72.11% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.8641 | 86.41% |
| CYP2C8 inhibition | - | 0.7416 | 74.16% |
| CYP inhibitory promiscuity | - | 0.7225 | 72.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5330 | 53.30% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | + | 0.7013 | 70.13% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6774 | 67.74% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.5762 | 57.62% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8948 | 89.48% |
| Acute Oral Toxicity (c) | III | 0.8077 | 80.77% |
| Estrogen receptor binding | + | 0.7811 | 78.11% |
| Androgen receptor binding | + | 0.7604 | 76.04% |
| Thyroid receptor binding | + | 0.6148 | 61.48% |
| Glucocorticoid receptor binding | + | 0.6795 | 67.95% |
| Aromatase binding | - | 0.5418 | 54.18% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7894 | 78.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 98.15% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.02% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.29% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.10% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.87% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.86% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.85% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.86% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.50% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.04% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.98% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.95% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.54% | 82.69% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 83.46% | 93.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.86% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.51% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.75% | 95.89% |
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 | 162843220 |
| LOTUS | LTS0119058 |
| wikiData | Q105011069 |