11beta-hydroxycolossolactone D
| Internal ID | 11a760e9-b364-4b72-9efb-f44f40ca8b3d |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (9R,13R,14R,16R,17R,19S)-14,19-dihydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O6/c1-16-7-11-24(35-27(16)34)17(2)22-14-25(32)30(6)21-10-9-20-18(8-12-26(33)36-28(20,3)4)13-19(21)23(31)15-29(22,30)5/h7-8,12-13,17,20,22-25,31-32H,9-11,14-15H2,1-6H3/t17-,20+,22+,23-,24-,25+,29+,30+/m0/s1 |
| InChI Key | IWULFPXTAXSAEF-DONOBBAXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL4469153 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.6841 | 68.41% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8109 | 81.09% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8184 | 81.84% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9079 | 90.79% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.5971 | 59.71% |
| CYP3A4 substrate | + | 0.6961 | 69.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| CYP3A4 inhibition | - | 0.8247 | 82.47% |
| CYP2C9 inhibition | - | 0.9073 | 90.73% |
| CYP2C19 inhibition | - | 0.9641 | 96.41% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.8113 | 81.13% |
| CYP2C8 inhibition | + | 0.5851 | 58.51% |
| CYP inhibitory promiscuity | - | 0.9529 | 95.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5389 | 53.89% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | + | 0.6048 | 60.48% |
| Skin corrosion | - | 0.9114 | 91.14% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7194 | 71.94% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7291 | 72.91% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7368 | 73.68% |
| Acute Oral Toxicity (c) | III | 0.5963 | 59.63% |
| Estrogen receptor binding | + | 0.8237 | 82.37% |
| Androgen receptor binding | + | 0.7109 | 71.09% |
| Thyroid receptor binding | + | 0.5684 | 56.84% |
| Glucocorticoid receptor binding | + | 0.8489 | 84.89% |
| Aromatase binding | + | 0.7852 | 78.52% |
| PPAR gamma | + | 0.6300 | 63.00% |
| Honey bee toxicity | - | 0.8027 | 80.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.34% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.62% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.67% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.98% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.59% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.70% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.29% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.02% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.18% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720863 |
| LOTUS | LTS0213327 |
| wikiData | Q105121883 |