(3R,5R,10S,13S,14R,17R)-17-[(3R)-3-hydroxy-5-methylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 623a937d-2a24-418b-b1c0-354911b758ba |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-alpha-hydroxysteroids |
| IUPAC Name | (3R,5R,10S,13S,14R,17R)-17-[(3R)-3-hydroxy-5-methylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O2/c1-19(2)18-21(30)9-8-20-12-16-29(7)23-10-11-24-26(3,4)25(31)14-15-27(24,5)22(23)13-17-28(20,29)6/h18,20-21,24-25,30-31H,8-17H2,1-7H3/t20-,21+,24-,25+,27+,28-,29-/m0/s1 |
| InChI Key | ZNLRWWNFDKXDLJ-RJKBWUABSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3R,5R,10S,13S,14R,17R)-17-[(3R)-3-hydroxy-5-methylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/de1493c0-82d1-11ee-88d3-0f55e5899f3c.jpg "2D Structure of (3R,5R,10S,13S,14R,17R)-17-[(3R)-3-hydroxy-5-methylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6109 | 61.09% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7062 | 70.62% |
| P-glycoprotein inhibitior | - | 0.5895 | 58.95% |
| P-glycoprotein substrate | - | 0.7560 | 75.60% |
| CYP3A4 substrate | + | 0.6523 | 65.23% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | + | 0.4924 | 49.24% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4277 | 42.77% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.7468 | 74.68% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5892 | 58.92% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.8321 | 83.21% |
| Androgen receptor binding | + | 0.6893 | 68.93% |
| Thyroid receptor binding | + | 0.7775 | 77.75% |
| Glucocorticoid receptor binding | + | 0.8226 | 82.26% |
| Aromatase binding | + | 0.7374 | 73.74% |
| PPAR gamma | + | 0.6834 | 68.34% |
| Honey bee toxicity | - | 0.7553 | 75.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 96.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.18% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.20% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.82% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.33% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.39% | 95.93% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.47% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.06% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.59% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.45% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.66% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.24% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.11% | 92.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.80% | 98.33% |
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 | 162941132 |
| LOTUS | LTS0195654 |
| wikiData | Q105380118 |