15beta-O-Acetyl-14-hydroxyklaineanone
| Internal ID | 2ac71530-129b-4013-bd4c-9dd7f77ac5f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | [(1R,2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-4,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-12-yl] acetate |
| SMILES (Canonical) | CC1C(C(C2C3(C(CC4C2(C1(C(C(=O)O4)OC(=O)C)O)C)C(=CC(=O)C3O)C)C)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@]1([C@H](C(=O)O4)OC(=O)C)O)C)C(=CC(=O)[C@H]3O)C)C)O)O |
| InChI | InChI=1S/C22H30O9/c1-8-6-12(24)17(27)20(4)11(8)7-13-21(5)16(20)15(26)14(25)9(2)22(21,29)18(19(28)31-13)30-10(3)23/h6,9,11,13-18,25-27,29H,7H2,1-5H3/t9-,11-,13+,14+,15-,16+,17+,18-,20-,21+,22-/m0/s1 |
| InChI Key | MMABMYICVVYLAS-QKWWDVABSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O9 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7995 | 79.95% |
| Caco-2 | - | 0.7670 | 76.70% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6364 | 63.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6630 | 66.30% |
| P-glycoprotein inhibitior | - | 0.6066 | 60.66% |
| P-glycoprotein substrate | + | 0.6766 | 67.66% |
| CYP3A4 substrate | + | 0.6900 | 69.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9046 | 90.46% |
| CYP3A4 inhibition | - | 0.8160 | 81.60% |
| CYP2C9 inhibition | - | 0.9419 | 94.19% |
| CYP2C19 inhibition | - | 0.9137 | 91.37% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | - | 0.8643 | 86.43% |
| CYP2C8 inhibition | - | 0.7478 | 74.78% |
| CYP inhibitory promiscuity | - | 0.8657 | 86.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5222 | 52.22% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.5627 | 56.27% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | - | 0.6918 | 69.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4399 | 43.99% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.5086 | 50.86% |
| skin sensitisation | - | 0.7931 | 79.31% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7764 | 77.64% |
| Acute Oral Toxicity (c) | III | 0.4654 | 46.54% |
| Estrogen receptor binding | + | 0.8070 | 80.70% |
| Androgen receptor binding | + | 0.6801 | 68.01% |
| Thyroid receptor binding | + | 0.5254 | 52.54% |
| Glucocorticoid receptor binding | + | 0.6715 | 67.15% |
| Aromatase binding | + | 0.5987 | 59.87% |
| PPAR gamma | + | 0.6176 | 61.76% |
| Honey bee toxicity | - | 0.7702 | 77.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9040 | 90.40% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.13% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.83% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.05% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.98% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.99% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.70% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.24% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.48% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.87% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 100931036 |
| NPASS | NPC59224 |
| LOTUS | LTS0123998 |
| wikiData | Q105167414 |