Okaramine B
| Internal ID | fb510158-7637-4ae5-8fdd-4aae8ee8a64d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1Z,4S,5R,14R,15S,16S,19Z)-14,16-dihydroxy-15-methoxy-5,6,6,21,21-pentamethyl-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/C33H34N4O5/c1-18-30(4,5)36-23-14-10-8-12-21(23)31(40)27(42-6)32(41)28(39)35-16-15-29(2,3)25-20(19-11-7-9-13-22(19)34-25)17-24(35)26(38)37(32)33(18,31)36/h7-18,27,34,40-41H,1-6H3/b16-15-,24-17-/t18-,27+,31+,32+,33+/m1/s1 |
| InChI Key | PNJDFZNVNWQTFD-KTJJPEJQSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C33H34N4O5 |
| Molecular Weight | 566.60 g/mol |
| Exact Mass | 566.25292020 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 117332-63-5 |
| DTXSID501346668 |
| RefChem:928146 |
| DTXCID101775350 |
| (1Z,4S,5R,14R,15S,16S,19Z)-14,16-Dihydroxy-15-methoxy-5,6,6,21,21-pentamethyl-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 |
| CHEMBL501004 |
| orb1990639 |
| CHEBI:197976 |
| AKOS040736225 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9153 | 91.53% |
| Caco-2 | - | 0.7000 | 70.00% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5192 | 51.92% |
| OATP2B1 inhibitior | - | 0.7103 | 71.03% |
| OATP1B1 inhibitior | + | 0.8151 | 81.51% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9927 | 99.27% |
| P-glycoprotein inhibitior | + | 0.8234 | 82.34% |
| P-glycoprotein substrate | + | 0.6407 | 64.07% |
| CYP3A4 substrate | + | 0.7103 | 71.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.8011 | 80.11% |
| CYP2C9 inhibition | - | 0.6985 | 69.85% |
| CYP2C19 inhibition | - | 0.7168 | 71.68% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | - | 0.5687 | 56.87% |
| CYP2C8 inhibition | + | 0.6821 | 68.21% |
| CYP inhibitory promiscuity | - | 0.7056 | 70.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5234 | 52.34% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8883 | 88.83% |
| Skin irritation | - | 0.7818 | 78.18% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4287 | 42.87% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8605 | 86.05% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7776 | 77.76% |
| Acute Oral Toxicity (c) | III | 0.5766 | 57.66% |
| Estrogen receptor binding | + | 0.7755 | 77.55% |
| Androgen receptor binding | + | 0.7618 | 76.18% |
| Thyroid receptor binding | + | 0.7352 | 73.52% |
| Glucocorticoid receptor binding | + | 0.6999 | 69.99% |
| Aromatase binding | + | 0.5759 | 57.59% |
| PPAR gamma | + | 0.7772 | 77.72% |
| Honey bee toxicity | - | 0.8029 | 80.29% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8234 | 82.34% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.62% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.65% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.22% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.80% | 91.49% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.93% | 95.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.88% | 93.40% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.65% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.62% | 93.99% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.37% | 85.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.98% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.44% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.13% | 97.09% |
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 | 14312904 |
| LOTUS | LTS0027069 |
| wikiData | Q75057305 |