(8S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | ba577d4a-28a6-4e6f-b2ac-1f88e4caf0ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (8S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22?,24?,25-,28+,29+,30+/m1/s1 |
| InChI Key | GBJKHDVRXAVITG-VAIYFDFZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL421220 |
| HMS2205K03 |
| NCGC00247506-01 |
| SMR001397336 |
![2D Structure of (8S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/07/e6a3f1a0-21e3-11ee-995b-abe54162012d.jpg "2D Structure of (8S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.5969 | 59.69% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6650 | 66.50% |
| OATP2B1 inhibitior | - | 0.7190 | 71.90% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.9758 | 97.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6314 | 63.14% |
| BSEP inhibitior | + | 0.6610 | 66.10% |
| P-glycoprotein inhibitior | - | 0.5584 | 55.84% |
| P-glycoprotein substrate | - | 0.6235 | 62.35% |
| CYP3A4 substrate | + | 0.6550 | 65.50% |
| CYP2C9 substrate | - | 0.8226 | 82.26% |
| CYP2D6 substrate | - | 0.7848 | 78.48% |
| CYP3A4 inhibition | - | 0.7686 | 76.86% |
| CYP2C9 inhibition | - | 0.8151 | 81.51% |
| CYP2C19 inhibition | - | 0.8192 | 81.92% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.7398 | 73.98% |
| CYP2C8 inhibition | - | 0.5984 | 59.84% |
| CYP inhibitory promiscuity | - | 0.8196 | 81.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5491 | 54.91% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | + | 0.6134 | 61.34% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6093 | 60.93% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.7544 | 75.44% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7085 | 70.85% |
| Acute Oral Toxicity (c) | I | 0.4103 | 41.03% |
| Estrogen receptor binding | + | 0.7339 | 73.39% |
| Androgen receptor binding | + | 0.7496 | 74.96% |
| Thyroid receptor binding | + | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | + | 0.7568 | 75.68% |
| Aromatase binding | + | 0.6950 | 69.50% |
| PPAR gamma | + | 0.5285 | 52.85% |
| Honey bee toxicity | - | 0.7861 | 78.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.61% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.95% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.44% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.08% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.09% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.27% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.18% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.34% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.17% | 93.04% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.14% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.18% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.80% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.09% | 85.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.89% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 80.62% | 96.01% |
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