Paravallarine
| Internal ID | 23e66df8-7468-4fc1-a252-7ac6db61e713 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one |
| SMILES (Canonical) | CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)NC)C)C(=O)O1 |
| SMILES (Isomeric) | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1 |
| InChI | InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1 |
| InChI Key | RSFPISDAJMWREU-CDFICMNGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H33NO2 |
| Molecular Weight | 343.50 g/mol |
| Exact Mass | 343.251129295 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 510-31-6 |
| CHEBI:67712 |
| (1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one |
| C10814 |
| CHEMBL1801972 |
| DTXSID90332029 |
| Q27104947 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6023 | 60.23% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3495 | 34.95% |
| OATP2B1 inhibitior | - | 0.8695 | 86.95% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7999 | 79.99% |
| P-glycoprotein inhibitior | - | 0.5331 | 53.31% |
| P-glycoprotein substrate | - | 0.6129 | 61.29% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.6697 | 66.97% |
| CYP3A4 inhibition | - | 0.7439 | 74.39% |
| CYP2C9 inhibition | - | 0.7460 | 74.60% |
| CYP2C19 inhibition | - | 0.6937 | 69.37% |
| CYP2D6 inhibition | - | 0.8299 | 82.99% |
| CYP1A2 inhibition | - | 0.7380 | 73.80% |
| CYP2C8 inhibition | - | 0.5930 | 59.30% |
| CYP inhibitory promiscuity | - | 0.5849 | 58.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4993 | 49.93% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9876 | 98.76% |
| Skin irritation | - | 0.6655 | 66.55% |
| Skin corrosion | - | 0.9099 | 90.99% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5452 | 54.52% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6819 | 68.19% |
| skin sensitisation | - | 0.7569 | 75.69% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6625 | 66.25% |
| Acute Oral Toxicity (c) | III | 0.5661 | 56.61% |
| Estrogen receptor binding | + | 0.8650 | 86.50% |
| Androgen receptor binding | + | 0.7605 | 76.05% |
| Thyroid receptor binding | + | 0.6823 | 68.23% |
| Glucocorticoid receptor binding | + | 0.8179 | 81.79% |
| Aromatase binding | - | 0.6191 | 61.91% |
| PPAR gamma | + | 0.5645 | 56.45% |
| Honey bee toxicity | - | 0.7781 | 77.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9627 | 96.27% |
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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.26% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.25% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.01% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.31% | 94.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.15% | 94.80% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.83% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.38% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.79% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.60% | 96.43% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.44% | 98.59% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.39% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.33% | 97.25% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.11% | 98.99% |
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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| PubChem | 442980 |
| NPASS | NPC233256 |
| ChEMBL | CHEMBL1801972 |