Huptremule C
| Internal ID | 19dd302c-f45e-4450-9478-95ebfc7a1806 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives |
| IUPAC Name | (1R,9R,13E)-1-[[(5R,6R,6aS)-3a,5-dihydroxy-6,8,8-trimethyl-1,3,4,5,6,6a,7,9-octahydroazuleno[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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40N2O4/c1-6-21-18-9-16(2)11-29(21,22-7-8-26(34)31-24(22)10-18)32-27-30(35)14-25(33)17(3)19-12-28(4,5)13-20(19)23(30)15-36-27/h6-9,17-19,25,27,32-33,35H,10-15H2,1-5H3,(H,31,34)/b21-6+/t17-,18+,19+,25-,27?,29-,30?/m1/s1 |
| InChI Key | SJYVGYLWIJIYHJ-LIUSGKPXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40N2O4 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.29880776 g/mol |
| Topological Polar Surface Area (TPSA) | 90.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| Huptremule C |
| BDBM50027339 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9733 | 97.33% |
| Caco-2 | - | 0.7386 | 73.86% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.4139 | 41.39% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9876 | 98.76% |
| P-glycoprotein inhibitior | + | 0.7056 | 70.56% |
| P-glycoprotein substrate | + | 0.7411 | 74.11% |
| CYP3A4 substrate | + | 0.7174 | 71.74% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.9062 | 90.62% |
| CYP2C9 inhibition | - | 0.7594 | 75.94% |
| CYP2C19 inhibition | - | 0.7972 | 79.72% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | - | 0.7729 | 77.29% |
| CYP2C8 inhibition | + | 0.5630 | 56.30% |
| CYP inhibitory promiscuity | - | 0.7210 | 72.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5815 | 58.15% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | - | 0.7534 | 75.34% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5176 | 51.76% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6495 | 64.95% |
| skin sensitisation | - | 0.8182 | 81.82% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4778 | 47.78% |
| Acute Oral Toxicity (c) | III | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.7949 | 79.49% |
| Androgen receptor binding | + | 0.7268 | 72.68% |
| Thyroid receptor binding | + | 0.6769 | 67.69% |
| Glucocorticoid receptor binding | + | 0.7824 | 78.24% |
| Aromatase binding | + | 0.7522 | 75.22% |
| PPAR gamma | + | 0.6860 | 68.60% |
| Honey bee toxicity | - | 0.8091 | 80.91% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9696 | 96.96% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase |
110 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.23% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.16% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.02% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.77% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.72% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.55% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.01% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.85% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.21% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.96% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.45% | 97.25% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.29% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.66% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.65% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.80% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.26% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 118715261 |
| LOTUS | LTS0161460 |
| wikiData | Q105254652 |