[1,6-Dihydroxy-8-(hydroxymethyl)-5-[(5-hydroxy-3-methylpent-2-enoyl)amino]-11,11-dimethyl-4-methylidene-2-bicyclo[7.2.0]undec-7-enyl] acetate
| Internal ID | c9abb234-a4f5-47b2-ba29-ac6a9a8a265f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [1,6-dihydroxy-8-(hydroxymethyl)-5-[(5-hydroxy-3-methylpent-2-enoyl)amino]-11,11-dimethyl-4-methylidene-2-bicyclo[7.2.0]undec-7-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H35NO7/c1-13(6-7-25)8-20(29)24-21-14(2)9-19(31-15(3)27)23(30)17(11-22(23,4)5)16(12-26)10-18(21)28/h8,10,17-19,21,25-26,28,30H,2,6-7,9,11-12H2,1,3-5H3,(H,24,29) |
| InChI Key | YJZWSFHTFFGEOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H35NO7 |
| Molecular Weight | 437.50 g/mol |
| Exact Mass | 437.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [1,6-Dihydroxy-8-(hydroxymethyl)-5-[(5-hydroxy-3-methylpent-2-enoyl)amino]-11,11-dimethyl-4-methylidene-2-bicyclo[7.2.0]undec-7-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6f36d5c0-874b-11ee-8fd6-33eac3d1b5c8.jpg "2D Structure of [1,6-Dihydroxy-8-(hydroxymethyl)-5-[(5-hydroxy-3-methylpent-2-enoyl)amino]-11,11-dimethyl-4-methylidene-2-bicyclo[7.2.0]undec-7-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8325 | 83.25% |
| Caco-2 | - | 0.7358 | 73.58% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7531 | 75.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8097 | 80.97% |
| OATP1B3 inhibitior | + | 0.9156 | 91.56% |
| MATE1 inhibitior | - | 0.8500 | 85.00% |
| OCT2 inhibitior | - | 0.7526 | 75.26% |
| BSEP inhibitior | + | 0.7242 | 72.42% |
| P-glycoprotein inhibitior | - | 0.6192 | 61.92% |
| P-glycoprotein substrate | + | 0.5939 | 59.39% |
| CYP3A4 substrate | + | 0.6743 | 67.43% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8999 | 89.99% |
| CYP3A4 inhibition | - | 0.6647 | 66.47% |
| CYP2C9 inhibition | - | 0.7919 | 79.19% |
| CYP2C19 inhibition | - | 0.7927 | 79.27% |
| CYP2D6 inhibition | - | 0.8959 | 89.59% |
| CYP1A2 inhibition | - | 0.8404 | 84.04% |
| CYP2C8 inhibition | - | 0.5883 | 58.83% |
| CYP inhibitory promiscuity | - | 0.8903 | 89.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6313 | 63.13% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9500 | 95.00% |
| Skin irritation | - | 0.7290 | 72.90% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4181 | 41.81% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5773 | 57.73% |
| skin sensitisation | - | 0.8126 | 81.26% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5800 | 58.00% |
| Acute Oral Toxicity (c) | III | 0.6314 | 63.14% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.6243 | 62.43% |
| Thyroid receptor binding | - | 0.5173 | 51.73% |
| Glucocorticoid receptor binding | + | 0.8014 | 80.14% |
| Aromatase binding | + | 0.7499 | 74.99% |
| PPAR gamma | + | 0.5794 | 57.94% |
| Honey bee toxicity | - | 0.6691 | 66.91% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9727 | 97.27% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.05% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.99% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.11% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.43% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.34% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.44% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.77% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
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 | 163065044 |
| LOTUS | LTS0176424 |
| wikiData | Q104201785 |