Drimentine I
| Internal ID | d349a9cc-fa15-465d-9df6-ae579967bc9b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,3R,4S,9S,12R,14S,17S,20S)-4,8,8,12,18-pentamethyl-17-propan-2-yl-13,15,18-triazaheptacyclo[11.8.6.01,14.03,12.04,9.015,20.022,27]heptacosa-22,24,26-triene-16,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H45N3O2/c1-19(2)25-27(37)34-22(26(36)33(25)7)17-32-18-24-30(5)15-10-14-29(3,4)23(30)13-16-31(24,6)35(28(32)34)21-12-9-8-11-20(21)32/h8-9,11-12,19,22-25,28H,10,13-18H2,1-7H3/t22-,23-,24+,25-,28+,30-,31+,32+/m0/s1 |
| InChI Key | GNZPUCIBCDUMAK-SHIDEGHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H45N3O2 |
| Molecular Weight | 503.70 g/mol |
| Exact Mass | 503.35117769 g/mol |
| Topological Polar Surface Area (TPSA) | 43.90 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | - | 0.5650 | 56.50% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6181 | 61.81% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8507 | 85.07% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5178 | 51.78% |
| BSEP inhibitior | + | 0.9799 | 97.99% |
| P-glycoprotein inhibitior | + | 0.7934 | 79.34% |
| P-glycoprotein substrate | - | 0.5698 | 56.98% |
| CYP3A4 substrate | + | 0.6902 | 69.02% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8205 | 82.05% |
| CYP3A4 inhibition | - | 0.8104 | 81.04% |
| CYP2C9 inhibition | + | 0.5080 | 50.80% |
| CYP2C19 inhibition | + | 0.5400 | 54.00% |
| CYP2D6 inhibition | - | 0.7200 | 72.00% |
| CYP1A2 inhibition | - | 0.5827 | 58.27% |
| CYP2C8 inhibition | - | 0.6231 | 62.31% |
| CYP inhibitory promiscuity | - | 0.7375 | 73.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6764 | 67.64% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7860 | 78.60% |
| Skin corrosion | - | 0.8873 | 88.73% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7653 | 76.53% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5869 | 58.69% |
| Acute Oral Toxicity (c) | III | 0.5813 | 58.13% |
| Estrogen receptor binding | + | 0.7041 | 70.41% |
| Androgen receptor binding | + | 0.7207 | 72.07% |
| Thyroid receptor binding | + | 0.5873 | 58.73% |
| Glucocorticoid receptor binding | + | 0.7064 | 70.64% |
| Aromatase binding | + | 0.7122 | 71.22% |
| PPAR gamma | + | 0.6820 | 68.20% |
| Honey bee toxicity | - | 0.8195 | 81.95% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9088 | 90.88% |
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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.23% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.72% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.58% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.78% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.04% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.47% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.24% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.84% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.43% | 97.05% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.16% | 85.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.14% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.14% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.81% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.51% | 91.43% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 80.27% | 92.17% |
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 | 132512244 |
| LOTUS | LTS0119831 |
| wikiData | Q105013510 |