Antineoplastic-630680
| Internal ID | 233cf49a-f769-4c47-9d0e-430289252cdd |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H66N10O14S2/c1-26(2)81-51-42-50(75)65(10)55(22-28(55)4)53(77)79-24-35(60-45(70)40-38(66)19-31-15-11-13-17-33(31)58-40)43(68)56-29(5)47(72)62(7)37(25-80-51)49(74)64(9)54(21-27(54)3)52(76)78-23-36(44(69)57-30(6)48(73)63(42)8)61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41/h11-20,26-30,35-37,42,51,66-67H,21-25H2,1-10H3,(H,56,68)(H,57,69)(H,60,70)(H,61,71) |
| InChI Key | HDMUZLQWDPUHND-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C55H66N10O14S2 |
| Molecular Weight | 1155.30 g/mol |
| Exact Mass | 1154.42013916 g/mol |
| Topological Polar Surface Area (TPSA) | 367.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| 120832-02-2 |
| NSC630680 |
| UK-65662 |
| UK 66,652 |
| CHEMBL2003493 |
| Streptomyces antibiotic UK-65662 |
| NSC-630680 |
| NCI60_009981 |
| Antibiotic UK 63052, 7-(3-mercapto-N-methyl-S-(1-methylethyl)cysteine)- |
| 3-hydroxy-N-[[(3-hydroxyquinoline-2-carbonyl)amino]-isopropylsulfanyl-octamethyl-octaoxo-dispiro[[?]]yl]quinoline-2-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5801 | 58.01% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4848 | 48.48% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8457 | 84.57% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9016 | 90.16% |
| P-glycoprotein inhibitior | + | 0.7483 | 74.83% |
| P-glycoprotein substrate | + | 0.7774 | 77.74% |
| CYP3A4 substrate | + | 0.7122 | 71.22% |
| CYP2C9 substrate | + | 0.7642 | 76.42% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6545 | 65.45% |
| CYP2C19 inhibition | - | 0.6118 | 61.18% |
| CYP2D6 inhibition | - | 0.8300 | 83.00% |
| CYP1A2 inhibition | - | 0.6873 | 68.73% |
| CYP2C8 inhibition | + | 0.7291 | 72.91% |
| CYP inhibitory promiscuity | - | 0.7926 | 79.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6192 | 61.92% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7708 | 77.08% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7284 | 72.84% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5307 | 53.07% |
| skin sensitisation | - | 0.8455 | 84.55% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6324 | 63.24% |
| Acute Oral Toxicity (c) | III | 0.5917 | 59.17% |
| Estrogen receptor binding | + | 0.7531 | 75.31% |
| Androgen receptor binding | + | 0.7665 | 76.65% |
| Thyroid receptor binding | + | 0.6589 | 65.89% |
| Glucocorticoid receptor binding | + | 0.7084 | 70.84% |
| Aromatase binding | + | 0.6962 | 69.62% |
| PPAR gamma | + | 0.8183 | 81.83% |
| Honey bee toxicity | - | 0.7447 | 74.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.05% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.77% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.66% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.27% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.59% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.13% | 85.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.69% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.05% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.68% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.02% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.57% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.55% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.09% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
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 | 149080 |
| LOTUS | LTS0017145 |
| wikiData | Q104167733 |