[(2S,4R,5R,5aR,8S,9aR,10aS)-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] acetate
| Internal ID | 1fe3c411-70aa-4fc7-967e-736081fd9989 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(2S,4R,5R,5aR,8S,9aR,10aS)-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] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3CC2(CC1O)C(C)(C)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@@]2(C[C@@H]1O)C(C)(C)O)O)C)OC(=O)C)O |
| InChI | InChI=1S/C22H34O6/c1-11-14-9-22(20(4,5)27)10-16(25)12(2)17(22)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 | HQWZDNDYRRTDQU-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 | -0.10 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2S,4R,5R,5aR,8S,9aR,10aS)-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] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/4527ba60-26e4-11ee-889e-c9206f1a7225.jpg "2D Structure of [(2S,4R,5R,5aR,8S,9aR,10aS)-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] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5238 | 52.38% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8107 | 81.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | - | 0.2611 | 26.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.8036 | 80.36% |
| P-glycoprotein inhibitior | - | 0.6603 | 66.03% |
| P-glycoprotein substrate | - | 0.7643 | 76.43% |
| CYP3A4 substrate | + | 0.6731 | 67.31% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.8479 | 84.79% |
| CYP2C9 inhibition | - | 0.5610 | 56.10% |
| CYP2C19 inhibition | - | 0.7299 | 72.99% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.6642 | 66.42% |
| CYP2C8 inhibition | - | 0.6553 | 65.53% |
| CYP inhibitory promiscuity | - | 0.9255 | 92.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6604 | 66.04% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8518 | 85.18% |
| Skin irritation | + | 0.6280 | 62.80% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4835 | 48.35% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6993 | 69.93% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6100 | 61.00% |
| Acute Oral Toxicity (c) | III | 0.5220 | 52.20% |
| Estrogen receptor binding | + | 0.7216 | 72.16% |
| Androgen receptor binding | + | 0.6071 | 60.71% |
| Thyroid receptor binding | + | 0.5154 | 51.54% |
| Glucocorticoid receptor binding | + | 0.7501 | 75.01% |
| Aromatase binding | + | 0.5788 | 57.88% |
| PPAR gamma | + | 0.5807 | 58.07% |
| Honey bee toxicity | - | 0.6800 | 68.00% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.83% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.75% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.77% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.18% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.80% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.72% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.13% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.09% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.49% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.38% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.39% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.08% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.09% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |