(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
| Internal ID | b15baf75-ad0a-4711-926e-fce87e9b17fd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O4/c1-16(2)18(4)28(5)13-24(28)17(3)22-9-10-23-21-8-7-19-11-20(32)12-26(34)29(19,6)27(21)25(33)14-30(22,23)15-31/h7,15-18,20-27,32-34H,8-14H2,1-6H3/t17-,18+,20+,21-,22+,23-,24-,25+,26-,27+,28+,29+,30-/m0/s1 |
| InChI Key | ILNLAZZDTZFCBE-OVOLJOFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/70a5ef60-86a2-11ee-984d-af55ace27836.jpg "2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.7327 | 73.27% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6509 | 65.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8079 | 80.79% |
| P-glycoprotein inhibitior | - | 0.5344 | 53.44% |
| P-glycoprotein substrate | + | 0.7047 | 70.47% |
| CYP3A4 substrate | + | 0.6866 | 68.66% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7083 | 70.83% |
| CYP3A4 inhibition | - | 0.8208 | 82.08% |
| CYP2C9 inhibition | - | 0.8091 | 80.91% |
| CYP2C19 inhibition | - | 0.9037 | 90.37% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.7628 | 76.28% |
| CYP2C8 inhibition | + | 0.5418 | 54.18% |
| CYP inhibitory promiscuity | - | 0.7856 | 78.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | + | 0.6434 | 64.34% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.6344 | 63.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4317 | 43.17% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6898 | 68.98% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5412 | 54.12% |
| Acute Oral Toxicity (c) | I | 0.7510 | 75.10% |
| Estrogen receptor binding | + | 0.7909 | 79.09% |
| Androgen receptor binding | + | 0.7775 | 77.75% |
| Thyroid receptor binding | + | 0.5226 | 52.26% |
| Glucocorticoid receptor binding | + | 0.6742 | 67.42% |
| Aromatase binding | + | 0.5279 | 52.79% |
| PPAR gamma | + | 0.5612 | 56.12% |
| Honey bee toxicity | - | 0.7119 | 71.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 98.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.34% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.90% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.80% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.79% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.63% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.01% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.60% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.59% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.04% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.50% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.50% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.26% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.02% | 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 | 163065534 |
| LOTUS | LTS0207946 |
| wikiData | Q105115322 |