Antibiotic S 7481F2
| Internal ID | cf69f86e-9516-4b21-91e4-6dbbb3e778f2 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Peptoid-peptide hybrids > Cyclosporins |
| IUPAC Name | (3S,6S,9S,12S,15R,18S,21S,24S,30S,33R)-33-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28,30-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H109N11O12/c1-25-26-27-39(14)51(74)50-55(78)64-41(16)56(79)66(18)32-47(73)67(19)43(28-33(2)3)54(77)65-48(37(10)11)60(83)68(20)44(29-34(4)5)53(76)62-40(15)52(75)63-42(17)57(80)69(21)45(30-35(6)7)58(81)70(22)46(31-36(8)9)59(82)71(23)49(38(12)13)61(84)72(50)24/h25-26,33-46,48-51,74H,27-32H2,1-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/b26-25+/t39?,40-,41+,42+,43+,44+,45+,46+,48+,49+,50-,51?/m1/s1 |
| InChI Key | UCOQITKXMNKTKF-BMNGICEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H109N11O12 |
| Molecular Weight | 1188.60 g/mol |
| Exact Mass | 1187.82571795 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| SCHEMBL22033395 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6133 | 61.33% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6659 | 66.59% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | - | 0.6175 | 61.75% |
| OATP1B3 inhibitior | - | 0.4004 | 40.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9568 | 95.68% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.7652 | 76.52% |
| CYP3A4 substrate | + | 0.7545 | 75.45% |
| CYP2C9 substrate | - | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.7882 | 78.82% |
| CYP2C9 inhibition | - | 0.9323 | 93.23% |
| CYP2C19 inhibition | - | 0.9017 | 90.17% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.9263 | 92.63% |
| CYP2C8 inhibition | + | 0.4787 | 47.87% |
| CYP inhibitory promiscuity | - | 0.9964 | 99.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6011 | 60.11% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7537 | 75.37% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3914 | 39.14% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7001 | 70.01% |
| Acute Oral Toxicity (c) | III | 0.7384 | 73.84% |
| Estrogen receptor binding | + | 0.7705 | 77.05% |
| Androgen receptor binding | + | 0.7290 | 72.90% |
| Thyroid receptor binding | + | 0.6428 | 64.28% |
| Glucocorticoid receptor binding | + | 0.7159 | 71.59% |
| Aromatase binding | + | 0.5919 | 59.19% |
| PPAR gamma | + | 0.7917 | 79.17% |
| Honey bee toxicity | - | 0.7999 | 79.99% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.6078 | 60.78% |
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 |
|---|---|---|---|---|
| CHEMBL1949 | P62937 | Cyclophilin A | 99.15% | 98.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.26% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.86% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.70% | 94.75% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.80% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.07% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.97% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.90% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.28% | 97.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.81% | 92.12% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.90% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.56% | 99.23% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.21% | 94.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.20% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.11% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.23% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.99% | 89.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.02% | 88.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.14% | 92.98% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.12% | 90.24% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.00% | 96.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6450331 |
| LOTUS | LTS0244112 |
| wikiData | Q105270032 |