Rotihibin B
| Internal ID | d87f2d8f-43d0-4eec-b050-5d083bd42322 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S,3R)-3-[[(2R)-4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-2-[[(2R)-2-[[(2R)-5-(carbamoylamino)-2-[[(E)-dec-2-enoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-4-[[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid |
| SMILES (Canonical) | CCCCCCCC=CC(=O)NC(CCCNC(=O)N)C(=O)NC(CO)C(=O)NC(CCNC(=O)C(C(C)O)N)C(=O)NC(C(C(=O)O)O)C(=O)NC(CC(=O)N)CO |
| SMILES (Isomeric) | CCCCCCC/C=C/C(=O)N[C@H](CCCNC(=O)N)C(=O)N[C@H](CO)C(=O)N[C@H](CCNC(=O)[C@@H]([C@H](C)O)N)C(=O)N[C@H]([C@@H](C(=O)O)O)C(=O)N[C@H](CC(=O)N)CO |
| InChI | InChI=1S/C35H62N10O14/c1-3-4-5-6-7-8-9-12-25(50)42-21(11-10-14-40-35(38)59)29(52)44-23(18-47)31(54)43-22(13-15-39-32(55)26(37)19(2)48)30(53)45-27(28(51)34(57)58)33(56)41-20(17-46)16-24(36)49/h9,12,19-23,26-28,46-48,51H,3-8,10-11,13-18,37H2,1-2H3,(H2,36,49)(H,39,55)(H,41,56)(H,42,50)(H,43,54)(H,44,52)(H,45,53)(H,57,58)(H3,38,40,59)/b12-9+/t19-,20+,21+,22+,23+,26+,27+,28-/m0/s1 |
| InChI Key | UKZCPYJTHXIGBQ-ZLYGYSDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H62N10O14 |
| Molecular Weight | 846.90 g/mol |
| Exact Mass | 846.44469669 g/mol |
| Topological Polar Surface Area (TPSA) | 417.00 Ų |
| XlogP | -6.80 |
| Atomic LogP (AlogP) | -5.70 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7529 | 75.29% |
| Caco-2 | - | 0.8680 | 86.80% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6852 | 68.52% |
| OATP2B1 inhibitior | - | 0.5771 | 57.71% |
| OATP1B1 inhibitior | + | 0.8413 | 84.13% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | - | 0.5510 | 55.10% |
| P-glycoprotein inhibitior | + | 0.7330 | 73.30% |
| P-glycoprotein substrate | + | 0.7782 | 77.82% |
| CYP3A4 substrate | + | 0.6747 | 67.47% |
| CYP2C9 substrate | - | 0.6046 | 60.46% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.7797 | 77.97% |
| CYP2C9 inhibition | - | 0.8225 | 82.25% |
| CYP2C19 inhibition | - | 0.8096 | 80.96% |
| CYP2D6 inhibition | - | 0.8756 | 87.56% |
| CYP1A2 inhibition | - | 0.8077 | 80.77% |
| CYP2C8 inhibition | + | 0.5727 | 57.27% |
| CYP inhibitory promiscuity | - | 0.9356 | 93.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6249 | 62.49% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.8071 | 80.71% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5811 | 58.11% |
| skin sensitisation | - | 0.8621 | 86.21% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4944 | 49.44% |
| Acute Oral Toxicity (c) | III | 0.6830 | 68.30% |
| Estrogen receptor binding | + | 0.7891 | 78.91% |
| Androgen receptor binding | + | 0.6517 | 65.17% |
| Thyroid receptor binding | - | 0.5188 | 51.88% |
| Glucocorticoid receptor binding | - | 0.5550 | 55.50% |
| Aromatase binding | + | 0.6462 | 64.62% |
| PPAR gamma | + | 0.6997 | 69.97% |
| Honey bee toxicity | - | 0.8523 | 85.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5536 | 55.36% |
| Fish aquatic toxicity | - | 0.3703 | 37.03% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.41% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.86% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.61% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.18% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.44% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.85% | 91.81% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.19% | 97.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.86% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.74% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.32% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.39% | 92.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.95% | 92.86% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.51% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.48% | 96.47% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.93% | 90.20% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.36% | 95.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 90.26% | 97.06% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.20% | 96.90% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.18% | 98.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.96% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.51% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.08% | 97.21% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.01% | 99.35% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.63% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.61% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.25% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.11% | 93.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.24% | 97.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.10% | 87.45% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.66% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.64% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.26% | 89.63% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.76% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.64% | 95.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.59% | 86.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.04% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.34% | 100.00% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 82.32% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.24% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.87% | 91.11% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.84% | 92.32% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.81% | 98.03% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 81.73% | 98.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.53% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.28% | 94.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.77% | 83.82% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.20% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589228 |
| LOTUS | LTS0181171 |
| wikiData | Q105274982 |