(3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-[(4R)-4-propan-2-yl-3,4-dihydro-2H-pyrrol-5-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
| Internal ID | 3e52a71b-2ae0-4dc0-a5dd-afe679f0579a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-[(4R)-4-propan-2-yl-3,4-dihydro-2H-pyrrol-5-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48N2/c1-18(2)22-12-15-31-27(22)16-19(3)24-8-9-25-23-7-6-20-17-21(30)10-13-28(20,4)26(23)11-14-29(24,25)5/h7,18-22,24-26H,6,8-17,30H2,1-5H3/t19-,20+,21-,22-,24-,25+,26+,28+,29-/m1/s1 |
| InChI Key | PXFBSSNHKUNZKA-FPCFIMATSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48N2 |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.381749540 g/mol |
| Topological Polar Surface Area (TPSA) | 38.40 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 7.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-[(4R)-4-propan-2-yl-3,4-dihydro-2H-pyrrol-5-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine](https://plantaedb.com/storage/docs/compounds/2023/11/892f8b80-86fa-11ee-ad33-4bd255517351.jpg "2D Structure of (3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-[(4R)-4-propan-2-yl-3,4-dihydro-2H-pyrrol-5-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.5081 | 50.81% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5449 | 54.49% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8530 | 85.30% |
| P-glycoprotein inhibitior | - | 0.5217 | 52.17% |
| P-glycoprotein substrate | + | 0.6935 | 69.35% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6829 | 68.29% |
| CYP3A4 inhibition | - | 0.8143 | 81.43% |
| CYP2C9 inhibition | - | 0.7393 | 73.93% |
| CYP2C19 inhibition | - | 0.7241 | 72.41% |
| CYP2D6 inhibition | - | 0.7444 | 74.44% |
| CYP1A2 inhibition | - | 0.7695 | 76.95% |
| CYP2C8 inhibition | - | 0.7692 | 76.92% |
| CYP inhibitory promiscuity | - | 0.5121 | 51.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | - | 0.9132 | 91.32% |
| Skin irritation | - | 0.7010 | 70.10% |
| Skin corrosion | - | 0.7688 | 76.88% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4230 | 42.30% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6234 | 62.34% |
| skin sensitisation | - | 0.7096 | 70.96% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7471 | 74.71% |
| Acute Oral Toxicity (c) | III | 0.6301 | 63.01% |
| Estrogen receptor binding | + | 0.6721 | 67.21% |
| Androgen receptor binding | + | 0.5899 | 58.99% |
| Thyroid receptor binding | + | 0.6412 | 64.12% |
| Glucocorticoid receptor binding | + | 0.7444 | 74.44% |
| Aromatase binding | - | 0.6066 | 60.66% |
| PPAR gamma | - | 0.4877 | 48.77% |
| Honey bee toxicity | - | 0.8015 | 80.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 98.68% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.78% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.81% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.25% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.68% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.40% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.15% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.83% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.21% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.02% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.65% | 91.03% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.35% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.94% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.11% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.90% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.89% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.56% | 98.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.15% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.14% | 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 | 162964047 |
| LOTUS | LTS0226435 |
| wikiData | Q105216152 |