[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,10-diacetyloxy-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[f]azulen-6-yl] acetate
| Internal ID | 0c0322ca-88ca-404c-8558-f924e51b15e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,10-diacetyloxy-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[f]azulen-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O10/c1-11-16(30)9-18(34-13(3)27)25(8)20(11)22(35-14(4)28)26(24(6,7)33)10-17(31)12(2)19(26)21(32)23(25)36-15(5)29/h16-18,20-23,30-33H,1,9-10H2,2-8H3/t16-,17-,18-,20-,21+,22-,23-,25+,26-/m0/s1 |
| InChI Key | DIMPYKBIANFMHJ-ICGYVOCMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O10 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,10-diacetyloxy-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[f]azulen-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/10-debenzoyl-2alpha-acetoxybrevifoliol.jpg "2D Structure of [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,10-diacetyloxy-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[f]azulen-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.6946 | 69.46% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7344 | 73.44% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.8479 | 84.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5557 | 55.57% |
| P-glycoprotein inhibitior | + | 0.6127 | 61.27% |
| P-glycoprotein substrate | - | 0.6160 | 61.60% |
| CYP3A4 substrate | + | 0.6562 | 65.62% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.7698 | 76.98% |
| CYP2C9 inhibition | - | 0.7737 | 77.37% |
| CYP2C19 inhibition | - | 0.7997 | 79.97% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.8108 | 81.08% |
| CYP2C8 inhibition | - | 0.5709 | 57.09% |
| CYP inhibitory promiscuity | - | 0.9325 | 93.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5941 | 59.41% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.8703 | 87.03% |
| Skin irritation | - | 0.5180 | 51.80% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5786 | 57.86% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6496 | 64.96% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6404 | 64.04% |
| Acute Oral Toxicity (c) | III | 0.3760 | 37.60% |
| Estrogen receptor binding | + | 0.7578 | 75.78% |
| Androgen receptor binding | + | 0.6627 | 66.27% |
| Thyroid receptor binding | - | 0.5114 | 51.14% |
| Glucocorticoid receptor binding | + | 0.6197 | 61.97% |
| Aromatase binding | + | 0.6480 | 64.80% |
| PPAR gamma | + | 0.6484 | 64.84% |
| Honey bee toxicity | - | 0.6376 | 63.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.51% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.71% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.67% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.71% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.61% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.65% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.16% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.34% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.98% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.64% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.86% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.78% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.34% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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