Salmahyrtisol A
| Internal ID | fc0a426d-c473-4091-8622-e4a334ca5773 |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O4/c1-16(28)31-23-22-17(9-13-30-22)18(29)14-20-26(5)12-8-19-24(2,3)10-7-11-25(19,4)21(26)15-27(20,23)6/h9,13,18-21,23,29H,7-8,10-12,14-15H2,1-6H3/t18-,19-,20-,21+,23+,25-,26-,27-/m0/s1 |
| InChI Key | HTVZLAVMRJYGFM-XOLBZSSLSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL458031 |
| [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | - | 0.5693 | 56.93% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6683 | 66.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8781 | 87.81% |
| OATP1B3 inhibitior | + | 0.8933 | 89.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8513 | 85.13% |
| P-glycoprotein inhibitior | - | 0.4687 | 46.87% |
| P-glycoprotein substrate | - | 0.7669 | 76.69% |
| CYP3A4 substrate | + | 0.7042 | 70.42% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.6821 | 68.21% |
| CYP2C9 inhibition | - | 0.6882 | 68.82% |
| CYP2C19 inhibition | - | 0.6195 | 61.95% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.6204 | 62.04% |
| CYP2C8 inhibition | + | 0.6222 | 62.22% |
| CYP inhibitory promiscuity | - | 0.9532 | 95.32% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6121 | 61.21% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9318 | 93.18% |
| Skin irritation | - | 0.6015 | 60.15% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8137 | 81.37% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8551 | 85.51% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5658 | 56.58% |
| Acute Oral Toxicity (c) | III | 0.3896 | 38.96% |
| Estrogen receptor binding | + | 0.8442 | 84.42% |
| Androgen receptor binding | + | 0.6814 | 68.14% |
| Thyroid receptor binding | + | 0.5821 | 58.21% |
| Glucocorticoid receptor binding | + | 0.8403 | 84.03% |
| Aromatase binding | + | 0.8054 | 80.54% |
| PPAR gamma | + | 0.6949 | 69.49% |
| Honey bee toxicity | - | 0.7285 | 72.85% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.04% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.95% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.81% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.48% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.98% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.91% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.80% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.52% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.90% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 637424 |
| LOTUS | LTS0152724 |
| wikiData | Q105110508 |