Holanamine
| Internal ID | 59b0360b-14b1-4ea6-b8b1-55776eabb90a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one |
| SMILES (Canonical) | CC1C2CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C=N1 |
| SMILES (Isomeric) | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C=N1 |
| InChI | InChI=1S/C21H27NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,11-12,15-19,24H,3-6,10H2,1-2H3/t12-,15-,16+,17-,18+,19+,20-,21-/m0/s1 |
| InChI Key | IRJULQGCGHNQDS-RSOCUBRASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H27NO2 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.204179104 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 6869-29-0 |
| Holonamine |
| CHEMBL2262648 |
| GLXC-26649 |
| (1S,2S,5S,6S,9R,11R,12S,13R)-11-Hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5358 | 53.58% |
| Blood Brain Barrier | + | 0.6129 | 61.29% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6202 | 62.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5673 | 56.73% |
| P-glycoprotein substrate | - | 0.6916 | 69.16% |
| CYP3A4 substrate | + | 0.7271 | 72.71% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.7843 | 78.43% |
| CYP2C9 inhibition | - | 0.8599 | 85.99% |
| CYP2C19 inhibition | - | 0.6214 | 62.14% |
| CYP2D6 inhibition | - | 0.8313 | 83.13% |
| CYP1A2 inhibition | - | 0.5639 | 56.39% |
| CYP2C8 inhibition | - | 0.7306 | 73.06% |
| CYP inhibitory promiscuity | - | 0.7145 | 71.45% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4565 | 45.65% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9924 | 99.24% |
| Skin irritation | - | 0.6341 | 63.41% |
| Skin corrosion | - | 0.9096 | 90.96% |
| Ames mutagenesis | - | 0.8453 | 84.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4503 | 45.03% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5290 | 52.90% |
| skin sensitisation | - | 0.6974 | 69.74% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8804 | 88.04% |
| Nephrotoxicity | - | 0.7134 | 71.34% |
| Acute Oral Toxicity (c) | III | 0.6849 | 68.49% |
| Estrogen receptor binding | + | 0.9023 | 90.23% |
| Androgen receptor binding | + | 0.8295 | 82.95% |
| Thyroid receptor binding | + | 0.6896 | 68.96% |
| Glucocorticoid receptor binding | + | 0.8406 | 84.06% |
| Aromatase binding | + | 0.7609 | 76.09% |
| PPAR gamma | - | 0.6563 | 65.63% |
| Honey bee toxicity | - | 0.8241 | 82.41% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7275 | 72.75% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.33% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.28% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.75% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.71% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.00% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.71% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.21% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.74% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.11% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.81% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.69% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.64% | 97.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.30% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.28% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.95% | 90.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.93% | 91.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.72% | 94.00% |
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compound!
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