(3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 442adea2-9d93-4aad-830a-ca1a9f88e3e2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4C)O)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)C(C)C |
| InChI | InChI=1S/C30H54O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-28,31H,8-18H2,1-7H3/t20-,21+,22-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 |
| InChI Key | IUVIXFVDMWHMDU-XGKPBSFJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H54O |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.60 |
| Atomic LogP (AlogP) | 8.35 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/54b02fa0-85e0-11ee-8190-f11fef1bcfab.jpg "2D Structure of (3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5645 | 56.45% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5430 | 54.30% |
| OATP2B1 inhibitior | + | 0.5530 | 55.30% |
| OATP1B1 inhibitior | + | 0.8265 | 82.65% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6176 | 61.76% |
| P-glycoprotein inhibitior | - | 0.5415 | 54.15% |
| P-glycoprotein substrate | - | 0.5174 | 51.74% |
| CYP3A4 substrate | + | 0.6846 | 68.46% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.8684 | 86.84% |
| CYP2C9 inhibition | - | 0.7611 | 76.11% |
| CYP2C19 inhibition | - | 0.8361 | 83.61% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.7423 | 74.23% |
| CYP2C8 inhibition | - | 0.8561 | 85.61% |
| CYP inhibitory promiscuity | - | 0.7255 | 72.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6901 | 69.01% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | - | 0.8631 | 86.31% |
| Skin irritation | + | 0.5355 | 53.55% |
| Skin corrosion | - | 0.9031 | 90.31% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6423 | 64.23% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5323 | 53.23% |
| skin sensitisation | + | 0.6370 | 63.70% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9388 | 93.88% |
| Acute Oral Toxicity (c) | III | 0.7528 | 75.28% |
| Estrogen receptor binding | + | 0.7388 | 73.88% |
| Androgen receptor binding | + | 0.7405 | 74.05% |
| Thyroid receptor binding | + | 0.6244 | 62.44% |
| Glucocorticoid receptor binding | + | 0.7421 | 74.21% |
| Aromatase binding | + | 0.5223 | 52.23% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7561 | 75.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.74% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.48% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 91.74% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.30% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.90% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.81% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.68% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.54% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.28% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.86% | 97.79% |
| CHEMBL268 | P43235 | Cathepsin K | 83.07% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.04% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.92% | 91.11% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.38% | 92.78% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.44% | 89.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.23% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.20% | 93.56% |
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 | 11091297 |
| LOTUS | LTS0238291 |
| wikiData | Q105120858 |