Cripowellin B
| Internal ID | 20a73031-8ccb-4019-ab3b-24980fa04e63 |
| Taxonomy | Organoheterocyclic compounds > Benzazepines |
| IUPAC Name | (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione |
| SMILES (Canonical) | COC1C(OC(C(C1OC)OC)OC2CC(=O)C3CCN(CC4=CC5=C(C=C34)OCO5)C(=O)C2O)CO |
| SMILES (Isomeric) | CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC)OC)O[C@@H]2CC(=O)[C@@H]3CCN(CC4=CC5=C(C=C34)OCO5)C(=O)[C@H]2O)CO |
| InChI | InChI=1S/C25H33NO11/c1-31-21-19(10-27)37-25(23(33-3)22(21)32-2)36-18-8-15(28)13-4-5-26(24(30)20(18)29)9-12-6-16-17(7-14(12)13)35-11-34-16/h6-7,13,18-23,25,27,29H,4-5,8-11H2,1-3H3/t13-,18-,19-,20+,21-,22+,23-,25-/m1/s1 |
| InChI Key | TXWCOJRTRFJBOE-RRFQCVKCSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C25H33NO11 |
| Molecular Weight | 523.50 g/mol |
| Exact Mass | 523.20536087 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEMBL3890244 |
| SCHEMBL14260338 |
| (1R,14S,15R)-14-Hydroxy-15-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5491 | 54.91% |
| Caco-2 | - | 0.7067 | 70.67% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5979 | 59.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8660 | 86.60% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8552 | 85.52% |
| P-glycoprotein inhibitior | + | 0.5745 | 57.45% |
| P-glycoprotein substrate | - | 0.5357 | 53.57% |
| CYP3A4 substrate | + | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | + | 0.7079 | 70.79% |
| CYP2C9 inhibition | - | 0.7746 | 77.46% |
| CYP2C19 inhibition | - | 0.6861 | 68.61% |
| CYP2D6 inhibition | - | 0.8616 | 86.16% |
| CYP1A2 inhibition | - | 0.8632 | 86.32% |
| CYP2C8 inhibition | - | 0.7480 | 74.80% |
| CYP inhibitory promiscuity | - | 0.5891 | 58.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5850 | 58.50% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9488 | 94.88% |
| Skin irritation | - | 0.7992 | 79.92% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6439 | 64.39% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8837 | 88.37% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6989 | 69.89% |
| Acute Oral Toxicity (c) | III | 0.5990 | 59.90% |
| Estrogen receptor binding | + | 0.7931 | 79.31% |
| Androgen receptor binding | + | 0.6812 | 68.12% |
| Thyroid receptor binding | - | 0.6271 | 62.71% |
| Glucocorticoid receptor binding | + | 0.7326 | 73.26% |
| Aromatase binding | - | 0.5966 | 59.66% |
| PPAR gamma | + | 0.6338 | 63.38% |
| Honey bee toxicity | - | 0.5835 | 58.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.5439 | 54.39% |
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 | 98.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.23% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.49% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.40% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.33% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.24% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.00% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.77% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 89.24% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.26% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.51% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.26% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.40% | 94.80% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.09% | 82.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.59% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.43% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.25% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.94% | 95.83% |
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 | 10720831 |
| LOTUS | LTS0044085 |
| wikiData | Q105267047 |