Neo-debromoaplysiatoxin B
| Internal ID | a5bae50c-5079-4ebd-bf7f-48acb0fb3e09 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | (1R,4R,9S,10S,11R)-5-hydroxy-11-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-2,2,4,10-tetramethyl-8,12-dioxatricyclo[7.3.1.01,6]tridec-5-en-7-one |
| SMILES (Canonical) | CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)C3=C1O)(C)C |
| SMILES (Isomeric) | C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC)C)OC(=O)C3=C1O)(C)C |
| InChI | InChI=1S/C27H38O6/c1-15(10-11-20(31-6)18-8-7-9-19(28)12-18)24-17(3)21-14-27(33-24)22(25(30)32-21)23(29)16(2)13-26(27,4)5/h7-9,12,15-17,20-21,24,28-29H,10-11,13-14H2,1-6H3/t15-,16+,17-,20-,21-,24+,27-/m0/s1 |
| InChI Key | AXOGDPFMSLPSGB-FFHNPLLASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H38O6 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| DTXSID201046605 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.6315 | 63.15% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8120 | 81.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | - | 0.2662 | 26.62% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8442 | 84.42% |
| P-glycoprotein inhibitior | + | 0.6432 | 64.32% |
| P-glycoprotein substrate | + | 0.6922 | 69.22% |
| CYP3A4 substrate | + | 0.6742 | 67.42% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8737 | 87.37% |
| CYP3A4 inhibition | - | 0.6816 | 68.16% |
| CYP2C9 inhibition | - | 0.6631 | 66.31% |
| CYP2C19 inhibition | - | 0.6852 | 68.52% |
| CYP2D6 inhibition | - | 0.8781 | 87.81% |
| CYP1A2 inhibition | - | 0.5549 | 55.49% |
| CYP2C8 inhibition | - | 0.6896 | 68.96% |
| CYP inhibitory promiscuity | - | 0.6086 | 60.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5614 | 56.14% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9486 | 94.86% |
| Skin irritation | - | 0.6636 | 66.36% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5293 | 52.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4444 | 44.44% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5480 | 54.80% |
| skin sensitisation | - | 0.8042 | 80.42% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6833 | 68.33% |
| Acute Oral Toxicity (c) | III | 0.4144 | 41.44% |
| Estrogen receptor binding | + | 0.7850 | 78.50% |
| Androgen receptor binding | + | 0.6985 | 69.85% |
| Thyroid receptor binding | + | 0.6885 | 68.85% |
| Glucocorticoid receptor binding | + | 0.7860 | 78.60% |
| Aromatase binding | + | 0.6882 | 68.82% |
| PPAR gamma | + | 0.6620 | 66.20% |
| Honey bee toxicity | - | 0.6666 | 66.66% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.72% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.57% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.96% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.72% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.56% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.46% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.09% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.82% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.95% | 99.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.72% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.23% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.01% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.91% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.38% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.37% | 93.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.26% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.51% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.10% | 99.15% |
| CHEMBL240 | Q12809 | HERG | 80.72% | 89.76% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.33% | 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 | 146683881 |
| LOTUS | LTS0251295 |
| wikiData | Q104246373 |