(5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | 2ff472b0-91f5-4705-95ed-a4af5d9979a8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2=C3CCC4C(=C)C(=O)CCC4(C3CCC12C)C |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C)C(C)C)[C@H]1CCC2=C3CC[C@H]4C(=C)C(=O)CC[C@@]4([C@H]3CC[C@]12C)C |
| InChI | InChI=1S/C29H46O/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/h18-20,23-24,26H,5,8-17H2,1-4,6-7H3/t19-,20-,23-,24+,26+,28-,29+/m1/s1 |
| InChI Key | JZUYDQLGXDUUKE-ZKDZLAFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 8.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/03aa4ba0-8786-11ee-9f14-6d795f286ae4.jpg "2D Structure of (5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6015 | 60.15% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5186 | 51.86% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.7940 | 79.40% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7093 | 70.93% |
| P-glycoprotein inhibitior | - | 0.4389 | 43.89% |
| P-glycoprotein substrate | - | 0.7197 | 71.97% |
| CYP3A4 substrate | + | 0.6207 | 62.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | - | 0.8700 | 87.00% |
| CYP2C9 inhibition | - | 0.8683 | 86.83% |
| CYP2C19 inhibition | - | 0.6562 | 65.62% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.8526 | 85.26% |
| CYP2C8 inhibition | - | 0.8712 | 87.12% |
| CYP inhibitory promiscuity | - | 0.6468 | 64.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5323 | 53.23% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8768 | 87.68% |
| Skin irritation | + | 0.5687 | 56.87% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5886 | 58.86% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5017 | 50.17% |
| skin sensitisation | + | 0.7710 | 77.10% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5525 | 55.25% |
| Acute Oral Toxicity (c) | III | 0.7453 | 74.53% |
| Estrogen receptor binding | + | 0.7588 | 75.88% |
| Androgen receptor binding | + | 0.7415 | 74.15% |
| Thyroid receptor binding | + | 0.6563 | 65.63% |
| Glucocorticoid receptor binding | + | 0.7669 | 76.69% |
| Aromatase binding | - | 0.5402 | 54.02% |
| PPAR gamma | - | 0.5243 | 52.43% |
| Honey bee toxicity | - | 0.7716 | 77.16% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 95.68% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.83% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.64% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.12% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.14% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.15% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.52% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.17% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.15% | 90.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.39% | 94.78% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.51% | 93.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.55% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.37% | 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 | 10409319 |
| LOTUS | LTS0251078 |
| wikiData | Q105137613 |