11-O-acetylcyathatriol
| Internal ID | 99bf7527-218f-441b-afd7-4227a0c942bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(3aR,5aR,6S,9R,10aR)-6-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] acetate |
| SMILES (Canonical) | CC(C)C1=C2C3CC(C(=CC(C3(CCC2(CC1)C)C)O)CO)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]3C[C@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O)CO)OC(=O)C |
| InChI | InChI=1S/C22H34O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-19,23,25H,6-9,11-12H2,1-5H3/t17-,18-,19+,21-,22-/m1/s1 |
| InChI Key | AOIDBNSVSJUUHH-PXIKZMAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEBI:194354 |
| (3aR)-1-isopropyl-3abeta,5aalpha-dimethyl-8-(hydroxymethyl)-9alpha-acetoxy-2,3,3a,4,5,5a,6,9,10,10abeta-decahydrocyclohepta[e]indene |
| (3aR,5aR,6S,9R,10aR)-6-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-(propan-2-yl)-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-9-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.6696 | 66.96% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8557 | 85.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8288 | 82.88% |
| OATP1B3 inhibitior | - | 0.2562 | 25.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5869 | 58.69% |
| BSEP inhibitior | + | 0.6474 | 64.74% |
| P-glycoprotein inhibitior | - | 0.7019 | 70.19% |
| P-glycoprotein substrate | - | 0.5729 | 57.29% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.8873 | 88.73% |
| CYP2C9 inhibition | - | 0.5418 | 54.18% |
| CYP2C19 inhibition | - | 0.8597 | 85.97% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | - | 0.6684 | 66.84% |
| CYP2C8 inhibition | - | 0.7811 | 78.11% |
| CYP inhibitory promiscuity | - | 0.8275 | 82.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6344 | 63.44% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8906 | 89.06% |
| Skin irritation | - | 0.5482 | 54.82% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7846 | 78.46% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8487 | 84.87% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7612 | 76.12% |
| Acute Oral Toxicity (c) | III | 0.5843 | 58.43% |
| Estrogen receptor binding | + | 0.7209 | 72.09% |
| Androgen receptor binding | + | 0.5948 | 59.48% |
| Thyroid receptor binding | + | 0.6730 | 67.30% |
| Glucocorticoid receptor binding | + | 0.7833 | 78.33% |
| Aromatase binding | + | 0.6040 | 60.40% |
| PPAR gamma | - | 0.5187 | 51.87% |
| Honey bee toxicity | - | 0.6430 | 64.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 98.68% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.66% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.08% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.24% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.30% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.93% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.62% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.46% | 91.07% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.53% | 98.59% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.43% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.23% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71615990 |
| LOTUS | LTS0202528 |
| wikiData | Q104915685 |