[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-6-acetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
| Internal ID | bc94d024-fb4e-44a3-99df-473758952a46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-6-acetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1O)C(C)(C)O)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O |
| InChI | InChI=1S/C29H38O8/c1-15-19-13-29(27(4,5)35)14-21(32)16(2)23(29)24(33)25(37-26(34)18-10-8-7-9-11-18)28(19,6)22(12-20(15)31)36-17(3)30/h7-11,19-22,24-25,31-33,35H,1,12-14H2,2-6H3/t19-,20+,21+,22+,24-,25+,28+,29+/m1/s1 |
| InChI Key | ZCAYJUCLBFCHJT-ABPARHGMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O8 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-6-acetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/e7e79230-24f2-11ee-9262-030a3c2e90ff.jpg "2D Structure of [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-6-acetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.7272 | 72.72% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7635 | 76.35% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | - | 0.2943 | 29.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6098 | 60.98% |
| P-glycoprotein inhibitior | + | 0.6448 | 64.48% |
| P-glycoprotein substrate | + | 0.5125 | 51.25% |
| CYP3A4 substrate | + | 0.6732 | 67.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.7535 | 75.35% |
| CYP2C9 inhibition | - | 0.7037 | 70.37% |
| CYP2C19 inhibition | - | 0.6711 | 67.11% |
| CYP2D6 inhibition | - | 0.9028 | 90.28% |
| CYP1A2 inhibition | - | 0.7022 | 70.22% |
| CYP2C8 inhibition | + | 0.7320 | 73.20% |
| CYP inhibitory promiscuity | - | 0.8748 | 87.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6048 | 60.48% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9058 | 90.58% |
| Skin irritation | - | 0.5593 | 55.93% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6879 | 68.79% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5551 | 55.51% |
| skin sensitisation | - | 0.6874 | 68.74% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6173 | 61.73% |
| Acute Oral Toxicity (c) | I | 0.3997 | 39.97% |
| Estrogen receptor binding | + | 0.7131 | 71.31% |
| Androgen receptor binding | + | 0.6621 | 66.21% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6830 | 68.30% |
| Aromatase binding | + | 0.6520 | 65.20% |
| PPAR gamma | + | 0.5945 | 59.45% |
| Honey bee toxicity | - | 0.6769 | 67.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.22% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.27% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.55% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.52% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.64% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.05% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.52% | 91.07% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.60% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 84.35% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.21% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.14% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.60% | 83.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.71% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.43% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.31% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |