Clavatustide C
| Internal ID | a433d524-1574-4efd-a8d8-f9929680419f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6S,9S,12S,15S)-3,6-di(butan-2-yl)-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(C)C)CC(C)C)C(C)CC |
| SMILES (Isomeric) | CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(C)C)CC(C)C)C(C)CC |
| InChI | InChI=1S/C30H55N5O5/c1-11-19(9)24-29(39)33-22(14-17(5)6)27(37)31-21(13-16(3)4)26(36)32-23(15-18(7)8)28(38)34-25(20(10)12-2)30(40)35-24/h16-25H,11-15H2,1-10H3,(H,31,37)(H,32,36)(H,33,39)(H,34,38)(H,35,40)/t19?,20?,21-,22-,23-,24-,25-/m0/s1 |
| InChI Key | HRBCXMVTLBLCFB-GYTJMRQVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H55N5O5 |
| Molecular Weight | 565.80 g/mol |
| Exact Mass | 565.42031987 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9537 | 95.37% |
| Caco-2 | - | 0.7867 | 78.67% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5408 | 54.08% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | + | 0.6581 | 65.81% |
| P-glycoprotein inhibitior | + | 0.6573 | 65.73% |
| P-glycoprotein substrate | - | 0.6048 | 60.48% |
| CYP3A4 substrate | - | 0.6424 | 64.24% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.8949 | 89.49% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8479 | 84.79% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.9403 | 94.03% |
| CYP2C8 inhibition | - | 0.9779 | 97.79% |
| CYP inhibitory promiscuity | - | 0.9844 | 98.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7507 | 75.07% |
| Carcinogenicity (trinary) | Non-required | 0.6837 | 68.37% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | - | 0.7780 | 77.80% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6263 | 62.63% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6458 | 64.58% |
| Acute Oral Toxicity (c) | III | 0.5989 | 59.89% |
| Estrogen receptor binding | + | 0.7466 | 74.66% |
| Androgen receptor binding | - | 0.5061 | 50.61% |
| Thyroid receptor binding | + | 0.6266 | 62.66% |
| Glucocorticoid receptor binding | + | 0.6355 | 63.55% |
| Aromatase binding | + | 0.6566 | 65.66% |
| PPAR gamma | + | 0.7147 | 71.47% |
| Honey bee toxicity | - | 0.8693 | 86.93% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5957 | 59.57% |
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 | 96.80% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.26% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.04% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.67% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.92% | 97.79% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.93% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.44% | 96.47% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.91% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.97% | 97.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.17% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.01% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588331 |
| LOTUS | LTS0116899 |
| wikiData | Q105032555 |