9-deoxyhymatoxin A
| Internal ID | f3cfba96-a25f-4d61-8440-b781c57db0a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 2-[(1R,2S,5S,9R,12S,16R)-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl]ethyl hydrogen sulfate |
| SMILES (Canonical) | CC1(CCC2C(=CC3C4C2(CCCC4(C(=O)O3)C)C)C1)CCOS(=O)(=O)O |
| SMILES (Isomeric) | C[C@@]1(CC[C@H]2C(=C[C@@H]3[C@@H]4[C@@]2(CCC[C@@]4(C(=O)O3)C)C)C1)CCOS(=O)(=O)O |
| InChI | InChI=1S/C20H30O6S/c1-18(9-10-25-27(22,23)24)8-5-14-13(12-18)11-15-16-19(14,2)6-4-7-20(16,3)17(21)26-15/h11,14-16H,4-10,12H2,1-3H3,(H,22,23,24)/t14-,15+,16+,18+,19+,20-/m0/s1 |
| InChI Key | ZRFMKYKOLFQQPF-QWFGBESBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6S |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.17630985 g/mol |
| Topological Polar Surface Area (TPSA) | 98.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 9-deoxy-hymatoxin A |
| CHEBI:141328 |
| (6beta,13alpha)-18-oxo-6,18-epoxypimar-7-en-16-yl hydrogen sulfate |
| 2-((1R,2S,5S,9R,12S,16R)-1,5,12-trimethyl-11-oxo-10-oxatetracyclo(7.6.1.02,7.012,16)hexadec-7-en-5-yl)ethyl hydrogen sulfate |
| 2-[(1R,2S,5S,9R,12S,16R)-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl]ethyl hydrogen sulfate |
| RefChem:107862 |
| (-)-9-deoxyhymatoxin A |
| (-)-9-deoxy-hymatoxin A |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.5155 | 51.55% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5164 | 51.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7771 | 77.71% |
| BSEP inhibitior | + | 0.6025 | 60.25% |
| P-glycoprotein inhibitior | - | 0.4844 | 48.44% |
| P-glycoprotein substrate | - | 0.6774 | 67.74% |
| CYP3A4 substrate | + | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.7154 | 71.54% |
| CYP2C9 inhibition | - | 0.7726 | 77.26% |
| CYP2C19 inhibition | - | 0.7579 | 75.79% |
| CYP2D6 inhibition | - | 0.8675 | 86.75% |
| CYP1A2 inhibition | - | 0.7580 | 75.80% |
| CYP2C8 inhibition | - | 0.6768 | 67.68% |
| CYP inhibitory promiscuity | - | 0.6920 | 69.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5858 | 58.58% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9656 | 96.56% |
| Skin irritation | - | 0.7538 | 75.38% |
| Skin corrosion | - | 0.8992 | 89.92% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5446 | 54.46% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5704 | 57.04% |
| skin sensitisation | - | 0.8603 | 86.03% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7130 | 71.30% |
| Acute Oral Toxicity (c) | III | 0.6078 | 60.78% |
| Estrogen receptor binding | + | 0.7493 | 74.93% |
| Androgen receptor binding | + | 0.6515 | 65.15% |
| Thyroid receptor binding | + | 0.6798 | 67.98% |
| Glucocorticoid receptor binding | + | 0.8255 | 82.55% |
| Aromatase binding | + | 0.5490 | 54.90% |
| PPAR gamma | - | 0.5477 | 54.77% |
| Honey bee toxicity | - | 0.8357 | 83.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.71% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.48% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.18% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.70% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.40% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.83% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.98% | 92.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.56% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.35% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.33% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.31% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.17% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102357824 |
| LOTUS | LTS0142470 |
| wikiData | Q105381936 |