(3S,6S)-6-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
| Internal ID | d45b8d1b-a382-4f45-9cd5-79581bd49465 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (3S,6S)-6-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h18-20,23-25,31H,8-17H2,1-7H3/t18-,19-,20+,23-,24-,25-,28+,29+,30-/m0/s1 |
| InChI Key | RAVLYMWHELNCTR-UNZIRGTLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3S,6S)-6-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7d0aed10-8402-11ee-aad7-5ff1900d03c4.jpg "2D Structure of (3S,6S)-6-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.5687 | 56.87% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8089 | 80.89% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.8510 | 85.10% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9009 | 90.09% |
| P-glycoprotein inhibitior | - | 0.4657 | 46.57% |
| P-glycoprotein substrate | - | 0.7050 | 70.50% |
| CYP3A4 substrate | + | 0.6619 | 66.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8395 | 83.95% |
| CYP3A4 inhibition | - | 0.7978 | 79.78% |
| CYP2C9 inhibition | - | 0.8849 | 88.49% |
| CYP2C19 inhibition | - | 0.8248 | 82.48% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8485 | 84.85% |
| CYP2C8 inhibition | - | 0.6676 | 66.76% |
| CYP inhibitory promiscuity | - | 0.9271 | 92.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6076 | 60.76% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | + | 0.6230 | 62.30% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6558 | 65.58% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6260 | 62.60% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5324 | 53.24% |
| Acute Oral Toxicity (c) | III | 0.5973 | 59.73% |
| Estrogen receptor binding | + | 0.7513 | 75.13% |
| Androgen receptor binding | + | 0.7822 | 78.22% |
| Thyroid receptor binding | + | 0.6584 | 65.84% |
| Glucocorticoid receptor binding | + | 0.8825 | 88.25% |
| Aromatase binding | + | 0.7130 | 71.30% |
| PPAR gamma | + | 0.6716 | 67.16% |
| Honey bee toxicity | - | 0.7879 | 78.79% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.55% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.40% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.08% | 92.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.76% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.69% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.40% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.59% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.54% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.54% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.37% | 90.08% |
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 | 162938323 |
| LOTUS | LTS0147112 |
| wikiData | Q105232898 |