(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S,5R)-2,6-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | a883eb1e-b68b-41e3-9f47-7fffdabe8f06 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S,5R)-2,6-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O7/c1-16(30)17(25(2,3)34)8-11-28(6,35)24-9-12-29(36)19-13-21(31)20-14-22(32)23(33)15-26(20,4)18(19)7-10-27(24,29)5/h13,16-18,20,22-24,30,32-36H,7-12,14-15H2,1-6H3/t16-,17+,18-,20-,22+,23-,24-,26+,27+,28-,29+/m0/s1 |
| InChI Key | IUHZXHYYRUEMNW-NFIGBKPDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O7 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S,5R)-2,6-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/9dc7f060-8741-11ee-8fa9-01c9b8e1ea71.jpg "2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S,5R)-2,6-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.5671 | 56.71% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7639 | 76.39% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.8829 | 88.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6151 | 61.51% |
| P-glycoprotein inhibitior | - | 0.6059 | 60.59% |
| P-glycoprotein substrate | + | 0.5623 | 56.23% |
| CYP3A4 substrate | + | 0.6821 | 68.21% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8669 | 86.69% |
| CYP2C9 inhibition | - | 0.8366 | 83.66% |
| CYP2C19 inhibition | - | 0.7655 | 76.55% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.6622 | 66.22% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6704 | 67.04% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9415 | 94.15% |
| Skin irritation | + | 0.6255 | 62.55% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4906 | 49.06% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6180 | 61.80% |
| skin sensitisation | - | 0.7756 | 77.56% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8403 | 84.03% |
| Acute Oral Toxicity (c) | I | 0.5472 | 54.72% |
| Estrogen receptor binding | + | 0.7854 | 78.54% |
| Androgen receptor binding | + | 0.7242 | 72.42% |
| Thyroid receptor binding | + | 0.6433 | 64.33% |
| Glucocorticoid receptor binding | + | 0.7754 | 77.54% |
| Aromatase binding | + | 0.6533 | 65.33% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8051 | 80.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 99.48% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.94% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.78% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.80% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 91.53% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.75% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.18% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.29% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.87% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.84% | 90.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.83% | 93.99% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.32% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.16% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.64% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.47% | 85.31% |
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 | 162971790 |
| LOTUS | LTS0208782 |
| wikiData | Q105120572 |