Strevertene A
| Internal ID | 3ce927e7-7743-424a-b69c-5148f39588ae |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O10/c1-20-13-10-8-6-4-5-7-9-11-16-26(35)29(30(38)39)28(37)18-24(33)15-12-14-23(32)17-25(34)19-27(36)21(2)31(40)41-22(20)3/h4-11,13,16,20-29,32-37H,12,14-15,17-19H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+,13-10+,16-11+/t20-,21+,22+,23-,24+,25-,26+,27-,28+,29-/m0/s1 |
| InChI Key | ALFUZUYJAXAEKE-XZPMJXFYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C31H48O10 |
| Molecular Weight | 580.70 g/mol |
| Exact Mass | 580.32474772 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| (3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid |
| Compound NP-007208 |
| CHEMBL2230261 |
| SCHEMBL16431391 |
| CHEBI:181627 |
| AKOS040739522 |
| NCGC00380804-01 |
| NCGC00380804-01_C31H48O10_(2R,3S,4E,6E,8E,10E,12E,14R,15R,16R,18R,22S,24S,26S,27R)-14,16,18,22,24,26-Hexahydroxy-2,3,27-trimethyl-28-oxooxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7763 | 77.63% |
| Caco-2 | - | 0.8433 | 84.33% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8410 | 84.10% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5888 | 58.88% |
| P-glycoprotein inhibitior | - | 0.5685 | 56.85% |
| P-glycoprotein substrate | - | 0.6354 | 63.54% |
| CYP3A4 substrate | + | 0.5824 | 58.24% |
| CYP2C9 substrate | - | 0.8503 | 85.03% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | - | 0.6602 | 66.02% |
| CYP2C9 inhibition | - | 0.9285 | 92.85% |
| CYP2C19 inhibition | - | 0.8883 | 88.83% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.9024 | 90.24% |
| CYP2C8 inhibition | - | 0.8562 | 85.62% |
| CYP inhibitory promiscuity | - | 0.9886 | 98.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.7582 | 75.82% |
| Eye corrosion | - | 0.9540 | 95.40% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | - | 0.6100 | 61.00% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.7074 | 70.74% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7757 | 77.57% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6910 | 69.10% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6804 | 68.04% |
| Acute Oral Toxicity (c) | III | 0.4749 | 47.49% |
| Estrogen receptor binding | + | 0.7930 | 79.30% |
| Androgen receptor binding | - | 0.4900 | 49.00% |
| Thyroid receptor binding | + | 0.5209 | 52.09% |
| Glucocorticoid receptor binding | + | 0.6116 | 61.16% |
| Aromatase binding | - | 0.5327 | 53.27% |
| PPAR gamma | + | 0.5773 | 57.73% |
| Honey bee toxicity | - | 0.8707 | 87.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8758 | 87.58% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.46% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.72% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.81% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.79% | 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 | 10721965 |
| LOTUS | LTS0195159 |
| wikiData | Q104914098 |