Colossolactone F
| Internal ID | fc11b4fb-c966-4446-aab6-2296ff6795b2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(9R,13R,14R,16R,17R,19S)-19-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O7/c1-17-8-12-26(38-29(17)36)18(2)24-15-27(37-19(3)33)32(7)23-11-10-22-20(9-13-28(35)39-30(22,4)5)14-21(23)25(34)16-31(24,32)6/h8-9,13-14,18,22,24-27,34H,10-12,15-16H2,1-7H3/t18-,22+,24+,25-,26?,27+,31+,32+/m0/s1 |
| InChI Key | FXEFUBDUKMWZAN-PGNRDARCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O7 |
| Molecular Weight | 538.70 g/mol |
| Exact Mass | 538.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.7148 | 71.48% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8214 | 82.14% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8052 | 80.52% |
| OATP1B3 inhibitior | + | 0.8943 | 89.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9516 | 95.16% |
| P-glycoprotein inhibitior | + | 0.8480 | 84.80% |
| P-glycoprotein substrate | + | 0.6017 | 60.17% |
| CYP3A4 substrate | + | 0.7204 | 72.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9115 | 91.15% |
| CYP3A4 inhibition | - | 0.7610 | 76.10% |
| CYP2C9 inhibition | - | 0.8505 | 85.05% |
| CYP2C19 inhibition | - | 0.9343 | 93.43% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.7620 | 76.20% |
| CYP2C8 inhibition | + | 0.6465 | 64.65% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6298 | 62.98% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | + | 0.5722 | 57.22% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6702 | 67.02% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.7652 | 76.52% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7400 | 74.00% |
| Acute Oral Toxicity (c) | III | 0.5652 | 56.52% |
| Estrogen receptor binding | + | 0.8363 | 83.63% |
| Androgen receptor binding | + | 0.7008 | 70.08% |
| Thyroid receptor binding | + | 0.5531 | 55.31% |
| Glucocorticoid receptor binding | + | 0.8594 | 85.94% |
| Aromatase binding | + | 0.7925 | 79.25% |
| PPAR gamma | + | 0.7086 | 70.86% |
| Honey bee toxicity | - | 0.7559 | 75.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 | 97.45% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.24% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.95% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.17% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.67% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.53% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.27% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.22% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.05% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.36% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.79% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.25% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.24% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.06% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.70% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.40% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.32% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.11% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.11% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
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 | 10280390 |
| LOTUS | LTS0127671 |
| wikiData | Q75063225 |