[(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] propanoate
| Internal ID | 87aa6f0f-9a2b-4da1-8186-b9aa4df7e20f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-formyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H41N3O6/c1-7-23(36)39-19-11-17(2)34-15-30(32-6)14-31(29(5,16-35)22(30)13-18(34)12-19)21-10-8-9-20(24(21)33-27(31)38)25(37)26-28(3,4)40-26/h8-10,16-19,22,26,32H,7,11-15H2,1-6H3,(H,33,38)/t17-,18+,19+,22+,26+,29+,30+,31-/m0/s1 |
| InChI Key | BYTLPMGCHGGRQC-HHRDSYDSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H41N3O6 |
| Molecular Weight | 551.70 g/mol |
| Exact Mass | 551.29953604 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bc692ba0-87c0-11ee-9d47-41328ab2baf9.jpg "2D Structure of [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9317 | 93.17% |
| Caco-2 | - | 0.7555 | 75.55% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5460 | 54.60% |
| OATP2B1 inhibitior | - | 0.7102 | 71.02% |
| OATP1B1 inhibitior | + | 0.8335 | 83.35% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9109 | 91.09% |
| BSEP inhibitior | + | 0.9476 | 94.76% |
| P-glycoprotein inhibitior | + | 0.7779 | 77.79% |
| P-glycoprotein substrate | + | 0.7559 | 75.59% |
| CYP3A4 substrate | + | 0.7054 | 70.54% |
| CYP2C9 substrate | - | 0.7901 | 79.01% |
| CYP2D6 substrate | - | 0.8046 | 80.46% |
| CYP3A4 inhibition | - | 0.5605 | 56.05% |
| CYP2C9 inhibition | - | 0.6981 | 69.81% |
| CYP2C19 inhibition | - | 0.6866 | 68.66% |
| CYP2D6 inhibition | - | 0.8314 | 83.14% |
| CYP1A2 inhibition | - | 0.7849 | 78.49% |
| CYP2C8 inhibition | + | 0.7750 | 77.50% |
| CYP inhibitory promiscuity | - | 0.6585 | 65.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9552 | 95.52% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7536 | 75.36% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8695 | 86.95% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6578 | 65.78% |
| Acute Oral Toxicity (c) | III | 0.5200 | 52.00% |
| Estrogen receptor binding | + | 0.7567 | 75.67% |
| Androgen receptor binding | + | 0.7696 | 76.96% |
| Thyroid receptor binding | + | 0.6255 | 62.55% |
| Glucocorticoid receptor binding | + | 0.8185 | 81.85% |
| Aromatase binding | + | 0.7401 | 74.01% |
| PPAR gamma | + | 0.6451 | 64.51% |
| Honey bee toxicity | - | 0.7491 | 74.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.90% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.79% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.68% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.75% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.28% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.57% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.89% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.27% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.13% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.75% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.47% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.88% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.82% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.29% | 94.00% |
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 | 24740288 |
| LOTUS | LTS0056059 |
| wikiData | Q104949890 |