(3S,5R,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | b69730be-e1b3-4abd-a07a-a0d53d17bc3d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5R,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h6,8,15,17-19,21-23,28,30H,7,9-14,16H2,1-5H3/b8-6+/t18-,19+,21-,22+,23+,25-,26-,27+/m1/s1 |
| InChI Key | BWMVLQMRYYGFHI-KJIUYDRXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5R,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/b76c3650-8545-11ee-84f4-fb8237d18481.jpg "2D Structure of (3S,5R,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.5851 | 58.51% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7428 | 74.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7705 | 77.05% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9220 | 92.20% |
| P-glycoprotein inhibitior | - | 0.6060 | 60.60% |
| P-glycoprotein substrate | - | 0.5798 | 57.98% |
| CYP3A4 substrate | + | 0.6756 | 67.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8962 | 89.62% |
| CYP3A4 inhibition | - | 0.8715 | 87.15% |
| CYP2C9 inhibition | - | 0.8168 | 81.68% |
| CYP2C19 inhibition | - | 0.7180 | 71.80% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.9170 | 91.70% |
| CYP2C8 inhibition | - | 0.7632 | 76.32% |
| CYP inhibitory promiscuity | - | 0.7288 | 72.88% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5945 | 59.45% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9677 | 96.77% |
| Skin irritation | + | 0.6272 | 62.72% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6827 | 68.27% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5419 | 54.19% |
| skin sensitisation | - | 0.7328 | 73.28% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8379 | 83.79% |
| Acute Oral Toxicity (c) | I | 0.5614 | 56.14% |
| Estrogen receptor binding | + | 0.9002 | 90.02% |
| Androgen receptor binding | + | 0.6815 | 68.15% |
| Thyroid receptor binding | + | 0.7458 | 74.58% |
| Glucocorticoid receptor binding | + | 0.8341 | 83.41% |
| Aromatase binding | + | 0.6095 | 60.95% |
| PPAR gamma | - | 0.5248 | 52.48% |
| Honey bee toxicity | - | 0.8429 | 84.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 96.37% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.21% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.93% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.78% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.20% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.63% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.30% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.34% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.96% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.51% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.40% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.71% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.27% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.54% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.76% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.60% | 85.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.38% | 100.00% |
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 | 101611240 |
| LOTUS | LTS0037164 |
| wikiData | Q104947397 |