Hyapyrroline B
| Internal ID | 7c98d20e-1698-42a8-af66-7f0d9dddbd84 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 2-hydroxy-1-(2-hydroxyethyl)-1,2,4-trimethyl-5-[(5Z,7E,9E,11E)-2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraenyl]pyrrol-1-ium-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52NO6/c1-25(14-12-15-26(2)33(40)27(3)19-20-29-16-8-7-9-17-29)13-10-11-18-30(38)23-31(39)24-32-28(4)34(41)35(5,42)36(32,6)21-22-37/h7-18,26-27,30-31,33,37-40,42H,19-24H2,1-6H3/q+1/b13-10+,15-12+,18-11-,25-14+ |
| InChI Key | GDLRFVXNBXDBFG-KGTPWNFGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H52NO6+ |
| Molecular Weight | 582.80 g/mol |
| Exact Mass | 582.37946338 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 16 |
| 2-hydroxy-1-(2-hydroxyethyl)-1,2,4-trimethyl-5-[(5Z,7E,9E,11E)-2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraenyl]pyrrol-1-ium-3-one |
| 2-hydroxy-1-(2-hydroxyethyl)-1,2,4-trimethyl-5-((5Z,7E,9E,11E)-2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraenyl)pyrrol-1-ium-3-one |
| RefChem:146963 |
| CHEMBL3289437 |
| CHEBI:217041 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8733 | 87.33% |
| Caco-2 | - | 0.8196 | 81.96% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.5485 | 54.85% |
| OATP2B1 inhibitior | - | 0.5675 | 56.75% |
| OATP1B1 inhibitior | + | 0.8055 | 80.55% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8108 | 81.08% |
| BSEP inhibitior | + | 0.9746 | 97.46% |
| P-glycoprotein inhibitior | + | 0.7541 | 75.41% |
| P-glycoprotein substrate | + | 0.7055 | 70.55% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.9613 | 96.13% |
| CYP2C9 inhibition | - | 0.8914 | 89.14% |
| CYP2C19 inhibition | - | 0.8825 | 88.25% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.8620 | 86.20% |
| CYP2C8 inhibition | + | 0.5684 | 56.84% |
| CYP inhibitory promiscuity | - | 0.9690 | 96.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5187 | 51.87% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9250 | 92.50% |
| Skin irritation | - | 0.7572 | 75.72% |
| Skin corrosion | - | 0.9112 | 91.12% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8759 | 87.59% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7976 | 79.76% |
| Acute Oral Toxicity (c) | III | 0.6042 | 60.42% |
| Estrogen receptor binding | + | 0.7265 | 72.65% |
| Androgen receptor binding | + | 0.7225 | 72.25% |
| Thyroid receptor binding | + | 0.5991 | 59.91% |
| Glucocorticoid receptor binding | + | 0.7290 | 72.90% |
| Aromatase binding | + | 0.5297 | 52.97% |
| PPAR gamma | + | 0.6369 | 63.69% |
| Honey bee toxicity | - | 0.7261 | 72.61% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 98.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.19% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.33% | 94.73% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 91.25% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.85% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.69% | 95.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.94% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.76% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.73% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.30% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.70% | 99.17% |
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 | 90681741 |
| LOTUS | LTS0160773 |
| wikiData | Q105006786 |