Crassolide
| Internal ID | e9b7bcbb-bc52-41b0-9a7d-85f7c61c3256 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1S,2S,4S,5R,7E,9S,11E,14R,15R)-5,14-diacetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate |
| SMILES (Canonical) | CC1=CCC(C(=CCC(C2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)/C)OC(=O)C |
| InChI | InChI=1S/C26H34O9/c1-13-8-10-19(31-16(4)27)14(2)9-11-21(33-18(6)29)26(7)24(35-26)23-22(15(3)25(30)34-23)20(12-13)32-17(5)28/h8-9,19-24H,3,10-12H2,1-2,4-7H3/b13-8+,14-9+/t19-,20+,21+,22+,23-,24-,26-/m0/s1 |
| InChI Key | OBGWQFODBKAPHA-DHJPSPATSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H34O9 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEBI:65669 |
| Q27134151 |
| (1aS,1bS,4aR,5R,7E,10S,11E,14R,14aS)-7,11,14a-trimethyl-4-methylidene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,10,14-triyl triacetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.6704 | 67.04% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6002 | 60.02% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.8639 | 86.39% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9309 | 93.09% |
| P-glycoprotein inhibitior | + | 0.8672 | 86.72% |
| P-glycoprotein substrate | - | 0.5982 | 59.82% |
| CYP3A4 substrate | + | 0.6643 | 66.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.5924 | 59.24% |
| CYP2C9 inhibition | - | 0.8755 | 87.55% |
| CYP2C19 inhibition | - | 0.8486 | 84.86% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | - | 0.5116 | 51.16% |
| CYP2C8 inhibition | - | 0.5727 | 57.27% |
| CYP inhibitory promiscuity | - | 0.9255 | 92.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5383 | 53.83% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.8526 | 85.26% |
| Skin irritation | - | 0.5917 | 59.17% |
| Skin corrosion | - | 0.9127 | 91.27% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5630 | 56.30% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7066 | 70.66% |
| skin sensitisation | - | 0.6717 | 67.17% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8377 | 83.77% |
| Acute Oral Toxicity (c) | III | 0.4509 | 45.09% |
| Estrogen receptor binding | + | 0.8464 | 84.64% |
| Androgen receptor binding | + | 0.6359 | 63.59% |
| Thyroid receptor binding | + | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | + | 0.8525 | 85.25% |
| Aromatase binding | + | 0.6230 | 62.30% |
| PPAR gamma | + | 0.7076 | 70.76% |
| Honey bee toxicity | - | 0.6045 | 60.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 97.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.68% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.25% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.63% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.27% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.30% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.19% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.51% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.36% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.06% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.96% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.36% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.33% | 95.50% |
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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| There are no matching plants. |
| PubChem | 70697810 |
| LOTUS | LTS0187607 |
| wikiData | Q27134151 |