[(1S,3R,5S,8R,9R,10R,13S)-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
| Internal ID | 05a09370-e956-4393-a8b2-c4c2fb6dfcb9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1S,3R,5S,8R,9R,10R,13S)-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)(CC1O)O)O)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@](C2(C)C)(C[C@@H]1O)O)O)C)OC(=O)C)O |
| InChI | InChI=1S/C22H34O6/c1-11-14-9-22(27)10-16(25)12(2)17(20(22,4)5)18(26)19(28-13(3)23)21(14,6)8-7-15(11)24/h14-16,18-19,24-27H,1,7-10H2,2-6H3/t14-,15+,16+,18-,19+,21-,22+/m1/s1 |
| InChI Key | XKCXRKLNDCCUGX-ANQJQEBTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5S,8R,9R,10R,13S)-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/166ad0c0-23e1-11ee-be20-cf17736ef9f9.jpg "2D Structure of [(1S,3R,5S,8R,9R,10R,13S)-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.5459 | 54.59% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8059 | 80.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | - | 0.4062 | 40.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.6516 | 65.16% |
| P-glycoprotein inhibitior | - | 0.6955 | 69.55% |
| P-glycoprotein substrate | - | 0.8173 | 81.73% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | - | 0.8080 | 80.80% |
| CYP2C9 inhibition | - | 0.7654 | 76.54% |
| CYP2C19 inhibition | - | 0.7568 | 75.68% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.8136 | 81.36% |
| CYP2C8 inhibition | - | 0.7335 | 73.35% |
| CYP inhibitory promiscuity | - | 0.9137 | 91.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9843 | 98.43% |
| Carcinogenicity (trinary) | Non-required | 0.6683 | 66.83% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8508 | 85.08% |
| Skin irritation | + | 0.5091 | 50.91% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6071 | 60.71% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5801 | 58.01% |
| skin sensitisation | - | 0.7081 | 70.81% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4815 | 48.15% |
| Acute Oral Toxicity (c) | I | 0.3881 | 38.81% |
| Estrogen receptor binding | + | 0.7567 | 75.67% |
| Androgen receptor binding | + | 0.5684 | 56.84% |
| Thyroid receptor binding | - | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | + | 0.7301 | 73.01% |
| Aromatase binding | + | 0.5923 | 59.23% |
| PPAR gamma | + | 0.5342 | 53.42% |
| Honey bee toxicity | - | 0.7600 | 76.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 95.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.50% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.09% | 91.11% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.96% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.47% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.62% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.48% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.34% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.32% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.58% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.48% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.11% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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