(3S,3aR,6S,6aR,7E,10S,12R,13E,15R,15aR)-2,3,3a,6,6a,9,10,11,12,15-Decahydro-6,12,15-trihydroxy-4,5,10,12-tetramethyl-3-(phenylmethyl)-1H-cycloundec[d]isoindol-1-one
| Internal ID | c6f219ca-1c07-4339-88e6-e3a9d7287e23 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-16-benzyl-2,5,12-trihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-18-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-25,30-31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8-,14-13-/t17-,21-,22-,23+,24-,25+,27-,28+/m0/s1 |
| InChI Key | UMHVFKLUODBPSC-PXJUKTEYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H37NO4 |
| Molecular Weight | 451.60 g/mol |
| Exact Mass | 451.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| F86479 |
![2D Structure of (3S,3aR,6S,6aR,7E,10S,12R,13E,15R,15aR)-2,3,3a,6,6a,9,10,11,12,15-Decahydro-6,12,15-trihydroxy-4,5,10,12-tetramethyl-3-(phenylmethyl)-1H-cycloundec[d]isoindol-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/62620850-841e-11ee-b565-1350a07a8b14.jpg "2D Structure of (3S,3aR,6S,6aR,7E,10S,12R,13E,15R,15aR)-2,3,3a,6,6a,9,10,11,12,15-Decahydro-6,12,15-trihydroxy-4,5,10,12-tetramethyl-3-(phenylmethyl)-1H-cycloundec[d]isoindol-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.6419 | 64.19% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.5929 | 59.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8631 | 86.31% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9594 | 95.94% |
| P-glycoprotein inhibitior | - | 0.7868 | 78.68% |
| P-glycoprotein substrate | + | 0.5505 | 55.05% |
| CYP3A4 substrate | + | 0.6503 | 65.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | - | 0.8157 | 81.57% |
| CYP2C9 inhibition | - | 0.6738 | 67.38% |
| CYP2C19 inhibition | - | 0.6802 | 68.02% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | - | 0.8254 | 82.54% |
| CYP2C8 inhibition | + | 0.4780 | 47.80% |
| CYP inhibitory promiscuity | + | 0.7647 | 76.47% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4044 | 40.44% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9704 | 97.04% |
| Skin irritation | - | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4448 | 44.48% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5383 | 53.83% |
| skin sensitisation | - | 0.8317 | 83.17% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8188 | 81.88% |
| Acute Oral Toxicity (c) | I | 0.3325 | 33.25% |
| Estrogen receptor binding | + | 0.7507 | 75.07% |
| Androgen receptor binding | + | 0.5539 | 55.39% |
| Thyroid receptor binding | + | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | + | 0.7731 | 77.31% |
| Aromatase binding | + | 0.7049 | 70.49% |
| PPAR gamma | + | 0.6963 | 69.63% |
| Honey bee toxicity | - | 0.8110 | 81.10% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7560 | 75.60% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.96% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.21% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.90% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.89% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.06% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.33% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.69% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.88% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.00% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.81% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.53% | 96.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.18% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.02% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101588728 |
| LOTUS | LTS0214797 |
| wikiData | Q105275561 |