11beta-hydroxycolossolactone VIII
| Internal ID | 65a8f3d4-f751-4827-b76b-6762f0169d10 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(9R,13R,14R,16R,17R,19S)-19-hydroxy-16-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-yl] acetate |
| SMILES (Canonical) | CC1=CC(C(OC1=O)C(C)C2CC(C3(C2(CC(C4=C3CCC5C(=C4)C=CC(=O)OC5(C)C)O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1=C[C@@H]([C@H](OC1=O)[C@@H](C)[C@H]2C[C@H]([C@@]3([C@@]2(C[C@@H](C4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C32H42O8/c1-16-12-24(34)28(39-29(16)37)17(2)23-14-26(38-18(3)33)32(7)22-10-9-21-19(8-11-27(36)40-30(21,4)5)13-20(22)25(35)15-31(23,32)6/h8,11-13,17,21,23-26,28,34-35H,9-10,14-15H2,1-7H3/t17-,21+,23+,24-,25-,26+,28+,31+,32+/m0/s1 |
| InChI Key | PCGUGQRTGUZDOZ-GZBKHGNRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H42O8 |
| Molecular Weight | 554.70 g/mol |
| Exact Mass | 554.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 11beta-hydroxycolossolactone VIII |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9656 | 96.56% |
| Caco-2 | - | 0.7475 | 74.75% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8191 | 81.91% |
| OATP2B1 inhibitior | - | 0.7186 | 71.86% |
| OATP1B1 inhibitior | + | 0.8103 | 81.03% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9151 | 91.51% |
| P-glycoprotein inhibitior | + | 0.7744 | 77.44% |
| P-glycoprotein substrate | + | 0.5868 | 58.68% |
| CYP3A4 substrate | + | 0.7142 | 71.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9115 | 91.15% |
| CYP3A4 inhibition | - | 0.8164 | 81.64% |
| CYP2C9 inhibition | - | 0.8548 | 85.48% |
| CYP2C19 inhibition | - | 0.9272 | 92.72% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.7763 | 77.63% |
| CYP2C8 inhibition | + | 0.6410 | 64.10% |
| CYP inhibitory promiscuity | - | 0.9348 | 93.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5445 | 54.45% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9260 | 92.60% |
| Skin irritation | + | 0.5840 | 58.40% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4895 | 48.95% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.7991 | 79.91% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6812 | 68.12% |
| Acute Oral Toxicity (c) | III | 0.4464 | 44.64% |
| Estrogen receptor binding | + | 0.8426 | 84.26% |
| Androgen receptor binding | + | 0.6990 | 69.90% |
| Thyroid receptor binding | + | 0.5508 | 55.08% |
| Glucocorticoid receptor binding | + | 0.8028 | 80.28% |
| Aromatase binding | + | 0.7618 | 76.18% |
| PPAR gamma | + | 0.7041 | 70.41% |
| Honey bee toxicity | - | 0.7252 | 72.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5562 | 55.62% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 97.20% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.12% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.57% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.95% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.44% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.15% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.02% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.77% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.25% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.83% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.29% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.66% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.52% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.41% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.19% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.91% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.14% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720864 |
| LOTUS | LTS0262494 |
| wikiData | Q105205720 |