(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 5250ab68-94c7-4225-b2b5-f17ab81455be |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(CCC(C)C(=C)C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C |
| InChI | InChI=1S/C29H48O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h14,20-24,26,30H,1,8-13,15-18H2,2-7H3/t20-,21+,22-,23-,24+,26+,27-,28+,29-/m0/s1 |
| InChI Key | PPLBCBXZJWOHPU-PMVZZKQKSA-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 | 9.00 |
| Atomic LogP (AlogP) | 7.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5923ca20-85ee-11ee-932e-25bbb420e219.jpg "2D Structure of (3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.6838 | 68.38% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5695 | 56.95% |
| OATP2B1 inhibitior | - | 0.7195 | 71.95% |
| OATP1B1 inhibitior | + | 0.8457 | 84.57% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6713 | 67.13% |
| P-glycoprotein inhibitior | - | 0.5706 | 57.06% |
| P-glycoprotein substrate | + | 0.6061 | 60.61% |
| CYP3A4 substrate | + | 0.6398 | 63.98% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.7893 | 78.93% |
| CYP2C9 inhibition | - | 0.8183 | 81.83% |
| CYP2C19 inhibition | - | 0.6857 | 68.57% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.8775 | 87.75% |
| CYP2C8 inhibition | + | 0.4602 | 46.02% |
| CYP inhibitory promiscuity | - | 0.6740 | 67.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5796 | 57.96% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | + | 0.6084 | 60.84% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6455 | 64.55% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5233 | 52.33% |
| skin sensitisation | + | 0.4851 | 48.51% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6081 | 60.81% |
| Acute Oral Toxicity (c) | III | 0.8041 | 80.41% |
| Estrogen receptor binding | + | 0.7582 | 75.82% |
| Androgen receptor binding | + | 0.7598 | 75.98% |
| Thyroid receptor binding | + | 0.7084 | 70.84% |
| Glucocorticoid receptor binding | + | 0.7979 | 79.79% |
| Aromatase binding | + | 0.5802 | 58.02% |
| PPAR gamma | - | 0.5333 | 53.33% |
| Honey bee toxicity | - | 0.8000 | 80.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 97.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.83% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.77% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.40% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.02% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.76% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.75% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.68% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.76% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.13% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.02% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.14% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.12% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.91% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162981107 |
| LOTUS | LTS0265997 |
| wikiData | Q105212947 |