[(Z,2S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-7-[2-[(6-{[6-{[5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl]amino}hexanoyl]amino}hexanoyl)amino]ethoxy]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamoyl]but-3-en-2-yl] acetate
| Internal ID | adc59317-58d1-4010-8afc-e5a4163e9f05 |
| Taxonomy | Organoheterocyclic compounds > Biotin and derivatives |
| IUPAC Name | [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H82N6O12S/c1-33(19-22-40-34(2)29-38(36(4)68-40)55-46(62)24-21-35(3)67-37(5)58)20-23-41-48(63)51(32-66-51)31-50(6,69-41)65-28-27-54-45(61)17-10-8-14-25-52-43(59)16-9-7-13-26-53-44(60)18-12-11-15-42-47-39(30-70-42)56-49(64)57-47/h19-21,23-24,34-36,38-42,47-48,63H,7-18,22,25-32H2,1-6H3,(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H2,56,57,64)/b23-20+,24-21-,33-19+/t34-,35-,36+,38+,39-,40-,41+,42-,47-,48+,50-,51+/m0/s1 |
| InChI Key | OJDXPBWKOFNPDR-YTQOOTMVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C51H82N6O12S |
| Molecular Weight | 1003.30 g/mol |
| Exact Mass | 1002.57114325 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 29 |
| spliceostatin-A |
| CHEMBL1221944 |
![2D Structure of [(Z,2S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-7-[2-[(6-{[6-{[5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl]amino}hexanoyl]amino}hexanoyl)amino]ethoxy]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamoyl]but-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d96b2280-8823-11ee-8450-7df1910efe98.jpg "2D Structure of [(Z,2S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-7-[2-[(6-{[6-{[5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl]amino}hexanoyl]amino}hexanoyl)amino]ethoxy]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamoyl]but-3-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8461 | 84.61% |
| Caco-2 | - | 0.8549 | 85.49% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5978 | 59.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8316 | 83.16% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9901 | 99.01% |
| P-glycoprotein inhibitior | + | 0.7520 | 75.20% |
| P-glycoprotein substrate | + | 0.8380 | 83.80% |
| CYP3A4 substrate | + | 0.7531 | 75.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.6853 | 68.53% |
| CYP2C9 inhibition | - | 0.7271 | 72.71% |
| CYP2C19 inhibition | - | 0.6978 | 69.78% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | - | 0.7702 | 77.02% |
| CYP2C8 inhibition | + | 0.8017 | 80.17% |
| CYP inhibitory promiscuity | - | 0.7194 | 71.94% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4989 | 49.89% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.7378 | 73.78% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6762 | 67.62% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5196 | 51.96% |
| skin sensitisation | - | 0.8306 | 83.06% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6450 | 64.50% |
| Acute Oral Toxicity (c) | III | 0.5838 | 58.38% |
| Estrogen receptor binding | + | 0.8246 | 82.46% |
| Androgen receptor binding | + | 0.7312 | 73.12% |
| Thyroid receptor binding | + | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | + | 0.6881 | 68.81% |
| Aromatase binding | + | 0.6513 | 65.13% |
| PPAR gamma | + | 0.7670 | 76.70% |
| Honey bee toxicity | - | 0.6417 | 64.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
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 | 99.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.47% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 98.24% | 85.31% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.23% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.81% | 96.77% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 97.08% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.54% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.91% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.39% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.30% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.99% | 94.73% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.89% | 92.97% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.63% | 98.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.36% | 98.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 92.20% | 97.28% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.03% | 97.79% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.79% | 90.24% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 90.59% | 96.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.44% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.06% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.44% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.08% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.83% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.45% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.25% | 97.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.35% | 100.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 87.12% | 92.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.95% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 86.71% | 96.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.61% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.88% | 93.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.45% | 85.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.20% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.99% | 96.47% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.52% | 85.30% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.50% | 91.03% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.43% | 92.29% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.21% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.16% | 82.69% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.15% | 96.33% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 84.04% | 95.27% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.03% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.90% | 95.92% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.61% | 98.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.47% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.47% | 91.07% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.27% | 97.78% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.02% | 80.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.89% | 92.95% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.43% | 95.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.31% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.77% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.99% | 97.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.87% | 89.67% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.86% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.51% | 95.89% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 16204481 |
| LOTUS | LTS0164803 |
| wikiData | Q105193027 |