(3S,4S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | d15d604c-5410-40cf-8867-58963a97c081 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,4S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1C(CCC2(C1=CCC3C2CCC4(C3CCC4C(C)CCC(C)C(C)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@]2(C1=CC[C@@H]3[C@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CC[C@@H](C)C(C)C)C)C)O |
| InChI | InChI=1S/C29H50O/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/h11,18-23,25-27,30H,8-10,12-17H2,1-7H3/t19-,20-,21+,22+,23-,25+,26-,27+,28-,29+/m1/s1 |
| InChI Key | IISBZUQIQWKVMZ-UIOOYXQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 7.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,4S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ffc35ac0-85f9-11ee-840c-9380aa1e9b5f.jpg "2D Structure of (3S,4S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5192 | 51.92% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4852 | 48.52% |
| OATP2B1 inhibitior | - | 0.7252 | 72.52% |
| OATP1B1 inhibitior | + | 0.9188 | 91.88% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6177 | 61.77% |
| P-glycoprotein inhibitior | - | 0.5304 | 53.04% |
| P-glycoprotein substrate | + | 0.5189 | 51.89% |
| CYP3A4 substrate | + | 0.7168 | 71.68% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.9177 | 91.77% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9355 | 93.55% |
| CYP2C8 inhibition | - | 0.7239 | 72.39% |
| CYP inhibitory promiscuity | - | 0.6721 | 67.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5893 | 58.93% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | + | 0.5815 | 58.15% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.8448 | 84.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4816 | 48.16% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5631 | 56.31% |
| skin sensitisation | + | 0.6565 | 65.65% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9127 | 91.27% |
| Acute Oral Toxicity (c) | I | 0.5508 | 55.08% |
| Estrogen receptor binding | + | 0.8191 | 81.91% |
| Androgen receptor binding | + | 0.7825 | 78.25% |
| Thyroid receptor binding | + | 0.6372 | 63.72% |
| Glucocorticoid receptor binding | + | 0.7266 | 72.66% |
| Aromatase binding | - | 0.5337 | 53.37% |
| PPAR gamma | - | 0.5221 | 52.21% |
| Honey bee toxicity | - | 0.8282 | 82.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 97.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.21% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.78% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.11% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.65% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.52% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.27% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.96% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.89% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.14% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.76% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.48% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163003969 |
| LOTUS | LTS0006499 |
| wikiData | Q105113726 |