Drimentine H
| Internal ID | 2ca12a35-0811-4d61-aa94-ac58f47b808e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H45N3O3/c1-20(2)27-29(39)36-25(28(38)34(27)7)18-33(22-11-8-9-12-24(22)35(19-37)30(33)36)17-23-21(3)13-14-26-31(4,5)15-10-16-32(23,26)6/h8-9,11-12,19-20,23,25-27,30H,3,10,13-18H2,1-2,4-7H3/t23-,25-,26-,27-,30-,32+,33-/m0/s1 |
| InChI Key | ITMWMZIGMMDMQK-WHYFKYNSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H45N3O3 |
| Molecular Weight | 531.70 g/mol |
| Exact Mass | 531.34609231 g/mol |
| Topological Polar Surface Area (TPSA) | 60.90 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEMBL2333538 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.6439 | 64.39% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7054 | 70.54% |
| OATP2B1 inhibitior | - | 0.7097 | 70.97% |
| OATP1B1 inhibitior | + | 0.8220 | 82.20% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5428 | 54.28% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.8060 | 80.60% |
| P-glycoprotein substrate | + | 0.5142 | 51.42% |
| CYP3A4 substrate | + | 0.7026 | 70.26% |
| CYP2C9 substrate | - | 0.7666 | 76.66% |
| CYP2D6 substrate | - | 0.8265 | 82.65% |
| CYP3A4 inhibition | - | 0.5288 | 52.88% |
| CYP2C9 inhibition | + | 0.5993 | 59.93% |
| CYP2C19 inhibition | + | 0.5434 | 54.34% |
| CYP2D6 inhibition | - | 0.8145 | 81.45% |
| CYP1A2 inhibition | + | 0.5728 | 57.28% |
| CYP2C8 inhibition | + | 0.6036 | 60.36% |
| CYP inhibitory promiscuity | + | 0.6315 | 63.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6400 | 64.00% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9361 | 93.61% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.8957 | 89.57% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7570 | 75.70% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8342 | 83.42% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8805 | 88.05% |
| Nephrotoxicity | - | 0.7001 | 70.01% |
| Acute Oral Toxicity (c) | III | 0.5964 | 59.64% |
| Estrogen receptor binding | + | 0.7673 | 76.73% |
| Androgen receptor binding | + | 0.7379 | 73.79% |
| Thyroid receptor binding | + | 0.6545 | 65.45% |
| Glucocorticoid receptor binding | + | 0.7094 | 70.94% |
| Aromatase binding | + | 0.6518 | 65.18% |
| PPAR gamma | + | 0.6471 | 64.71% |
| Honey bee toxicity | - | 0.8059 | 80.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 97.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.39% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.82% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.20% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.66% | 93.40% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.39% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.20% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.70% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.39% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.32% | 92.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.22% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.04% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 81.86% | 97.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.79% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.59% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.30% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.19% | 93.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.10% | 91.49% |
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 | 71665547 |
| LOTUS | LTS0178464 |
| wikiData | Q77279563 |