(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(2R,5S,6S,7S)-6,7-dihydroxy-5-propan-2-yloctan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
| Internal ID | c5a9a0e5-6d7e-4011-aeec-03c9a5506086 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(2R,5S,6S,7S)-6,7-dihydroxy-5-propan-2-yloctan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H54O7/c1-16(2)20(25(35)18(4)31)8-7-17(3)21-13-22(33)26-27(21,5)11-10-23-28(6)12-9-19(32)14-30(28,37)24(34)15-29(23,26)36/h16-26,31-37H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23-,24-,25-,26-,27-,28-,29+,30+/m1/s1 |
| InChI Key | MDHQKLXMPNKCJH-NFDRGSFUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H54O7 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(2R,5S,6S,7S)-6,7-dihydroxy-5-propan-2-yloctan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/fd83dbc0-85dd-11ee-b626-1395ef3a7bf4.jpg "2D Structure of (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(2R,5S,6S,7S)-6,7-dihydroxy-5-propan-2-yloctan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9572 | 95.72% |
| Caco-2 | - | 0.7815 | 78.15% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5498 | 54.98% |
| OATP2B1 inhibitior | - | 0.5812 | 58.12% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7942 | 79.42% |
| P-glycoprotein inhibitior | - | 0.5086 | 50.86% |
| P-glycoprotein substrate | + | 0.6070 | 60.70% |
| CYP3A4 substrate | + | 0.6969 | 69.69% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.8761 | 87.61% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.7934 | 79.34% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.8083 | 80.83% |
| CYP2C8 inhibition | - | 0.7168 | 71.68% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7213 | 72.13% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9265 | 92.65% |
| Skin irritation | + | 0.5582 | 55.82% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.6874 | 68.74% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7411 | 74.11% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6343 | 63.43% |
| skin sensitisation | - | 0.7640 | 76.40% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8205 | 82.05% |
| Acute Oral Toxicity (c) | III | 0.3855 | 38.55% |
| Estrogen receptor binding | + | 0.6413 | 64.13% |
| Androgen receptor binding | + | 0.7306 | 73.06% |
| Thyroid receptor binding | + | 0.5478 | 54.78% |
| Glucocorticoid receptor binding | + | 0.6170 | 61.70% |
| Aromatase binding | + | 0.6053 | 60.53% |
| PPAR gamma | + | 0.5616 | 56.16% |
| Honey bee toxicity | - | 0.7244 | 72.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 | 99.08% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.56% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.41% | 82.69% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.16% | 92.98% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.23% | 98.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.44% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.36% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.19% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.05% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.33% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.99% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.70% | 92.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.48% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.79% | 96.38% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.46% | 92.50% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.27% | 96.03% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.92% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.91% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.88% | 100.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.18% | 99.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.76% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.75% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.55% | 95.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.53% | 98.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.30% | 95.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.70% | 97.79% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.68% | 95.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.62% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.59% | 93.00% |
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 | 163037929 |
| LOTUS | LTS0144886 |
| wikiData | Q105161722 |