Huptremule B
| Internal ID | 245f37b3-4600-4356-bd29-a867ebddc983 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydroxypyridines |
| IUPAC Name | (1R,9R,13E)-1-[(3a,5-dihydroxy-6,8,8-trimethyl-1-oxo-4,5,6,6a,7,9-hexahydro-3H-azuleno[4,5-c]furan-3-yl)amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one |
| SMILES (Canonical) | CC=C1C2CC3=C(C1(CC(=C2)C)NC4C5(CC(C(C6CC(CC6=C5C(=O)O4)(C)C)C)O)O)C=CC(=O)N3 |
| SMILES (Isomeric) | C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)NC4C5(CC(C(C6CC(CC6=C5C(=O)O4)(C)C)C)O)O)C=CC(=O)N3 |
| InChI | InChI=1S/C30H38N2O5/c1-6-20-17-9-15(2)11-29(20,21-7-8-24(34)31-22(21)10-17)32-27-30(36)14-23(33)16(3)18-12-28(4,5)13-19(18)25(30)26(35)37-27/h6-9,16-18,23,27,32-33,36H,10-14H2,1-5H3,(H,31,34)/b20-6+/t16?,17-,18?,23?,27?,29+,30?/m0/s1 |
| InChI Key | LBHVCNVTMBHJEE-WNHXZTDBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38N2O5 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9335 | 93.35% |
| Caco-2 | - | 0.7556 | 75.56% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.3806 | 38.06% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8305 | 83.05% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9837 | 98.37% |
| P-glycoprotein inhibitior | + | 0.7305 | 73.05% |
| P-glycoprotein substrate | + | 0.7492 | 74.92% |
| CYP3A4 substrate | + | 0.7111 | 71.11% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.8372 | 83.72% |
| CYP2C9 inhibition | - | 0.7580 | 75.80% |
| CYP2C19 inhibition | - | 0.7639 | 76.39% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | - | 0.7992 | 79.92% |
| CYP2C8 inhibition | + | 0.5740 | 57.40% |
| CYP inhibitory promiscuity | - | 0.6554 | 65.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4949 | 49.49% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.7540 | 75.40% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6282 | 62.82% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5120 | 51.20% |
| skin sensitisation | - | 0.8250 | 82.50% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7609 | 76.09% |
| Acute Oral Toxicity (c) | III | 0.5062 | 50.62% |
| Estrogen receptor binding | + | 0.7676 | 76.76% |
| Androgen receptor binding | + | 0.7145 | 71.45% |
| Thyroid receptor binding | + | 0.6633 | 66.33% |
| Glucocorticoid receptor binding | + | 0.7481 | 74.81% |
| Aromatase binding | + | 0.7534 | 75.34% |
| PPAR gamma | + | 0.6800 | 68.00% |
| Honey bee toxicity | - | 0.8135 | 81.35% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.00% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.56% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.22% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.18% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.43% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.18% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.97% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.37% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.56% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.41% | 95.89% |
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 | 139587593 |
| LOTUS | LTS0265375 |
| wikiData | Q77569914 |