Okaramine D
| Internal ID | 56699d19-a7e3-49da-9729-5f84376abaa8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1Z,4S,5R,14R,15S,16S,19Z)-14,16-dihydroxy-5-(hydroxymethyl)-15-methoxy-6,6,21,21-tetramethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.03,16.04,7.04,14.08,13.022,30.024,29]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H34N4O6/c1-29(2)14-15-35-23(16-19-18-10-6-8-12-21(18)34-25(19)29)26(39)37-32(42,28(35)40)27(43-5)31(41)20-11-7-9-13-22(20)36-30(3,4)24(17-38)33(31,36)37/h6-16,24,27,34,38,41-42H,17H2,1-5H3/b15-14-,23-16-/t24-,27+,31+,32+,33+/m1/s1 |
| InChI Key | VIKRIYAAOWJXCT-ZLMSUABPSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C33H34N4O6 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.24783482 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 162413-54-9 |
| AKOS040735637 |
| NCGC00380984-01 |
| NCGC00380984-01_C33H34N4O6_ |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8519 | 85.19% |
| Caco-2 | - | 0.7555 | 75.55% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5048 | 50.48% |
| OATP2B1 inhibitior | - | 0.5690 | 56.90% |
| OATP1B1 inhibitior | + | 0.8161 | 81.61% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9943 | 99.43% |
| P-glycoprotein inhibitior | + | 0.8193 | 81.93% |
| P-glycoprotein substrate | + | 0.6563 | 65.63% |
| CYP3A4 substrate | + | 0.7149 | 71.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.7706 | 77.06% |
| CYP2C9 inhibition | - | 0.7408 | 74.08% |
| CYP2C19 inhibition | - | 0.7502 | 75.02% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.6312 | 63.12% |
| CYP2C8 inhibition | + | 0.7231 | 72.31% |
| CYP inhibitory promiscuity | - | 0.6204 | 62.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5846 | 58.46% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.8938 | 89.38% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7799 | 77.99% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5711 | 57.11% |
| Acute Oral Toxicity (c) | III | 0.5686 | 56.86% |
| Estrogen receptor binding | + | 0.8198 | 81.98% |
| Androgen receptor binding | + | 0.7610 | 76.10% |
| Thyroid receptor binding | + | 0.7159 | 71.59% |
| Glucocorticoid receptor binding | + | 0.7292 | 72.92% |
| Aromatase binding | + | 0.6248 | 62.48% |
| PPAR gamma | + | 0.7582 | 75.82% |
| Honey bee toxicity | - | 0.8170 | 81.70% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8399 | 83.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.15% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.99% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.20% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.71% | 85.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.27% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.82% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.45% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.03% | 94.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.22% | 88.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.71% | 86.92% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.69% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101678965 |
| LOTUS | LTS0150753 |
| wikiData | Q77484038 |