(3S,6R,9S,12R,15S,18R)-6,12-diisobutyl-3,9,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
| Internal ID | 4a95ad9d-fe97-48ef-adaf-0f31ec08ddbf |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-6,12-bis(2-methylpropyl)-3,9,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H61N3O9/c1-18(2)16-24-30(39)36(13)26(20(5)6)33(42)45-25(17-19(3)4)31(40)37(14)28(22(9)10)35(44)47-29(23(11)12)32(41)38(15)27(21(7)8)34(43)46-24/h18-29H,16-17H2,1-15H3/t24-,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | FIPQKNZQXKOJRY-JSQVPHPLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H61N3O9 |
| Molecular Weight | 667.90 g/mol |
| Exact Mass | 667.44078053 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 1,7,13-Trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 4,10,16-trimethyl-3,6,9,15-tetrakis(1-methylethyl)-12,18-bis(2-methylpropyl)-, (3S,6R,9S,12R,15S,18R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5567 | 55.67% |
| Caco-2 | - | 0.7217 | 72.17% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5080 | 50.80% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7189 | 71.89% |
| P-glycoprotein inhibitior | + | 0.7434 | 74.34% |
| P-glycoprotein substrate | - | 0.6509 | 65.09% |
| CYP3A4 substrate | - | 0.5443 | 54.43% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.9051 | 90.51% |
| CYP2C9 inhibition | - | 0.8537 | 85.37% |
| CYP2C19 inhibition | - | 0.8526 | 85.26% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.9291 | 92.91% |
| CYP2C8 inhibition | - | 0.9879 | 98.79% |
| CYP inhibitory promiscuity | - | 0.9810 | 98.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7807 | 78.07% |
| Carcinogenicity (trinary) | Non-required | 0.6086 | 60.86% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7978 | 79.78% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6535 | 65.35% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8811 | 88.11% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5462 | 54.62% |
| Nephrotoxicity | - | 0.5741 | 57.41% |
| Acute Oral Toxicity (c) | III | 0.6566 | 65.66% |
| Estrogen receptor binding | + | 0.7191 | 71.91% |
| Androgen receptor binding | + | 0.6021 | 60.21% |
| Thyroid receptor binding | + | 0.5431 | 54.31% |
| Glucocorticoid receptor binding | + | 0.6437 | 64.37% |
| Aromatase binding | + | 0.5982 | 59.82% |
| PPAR gamma | + | 0.5814 | 58.14% |
| Honey bee toxicity | - | 0.8546 | 85.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.8144 | 81.44% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.81% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.18% | 98.57% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.37% | 93.67% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.75% | 94.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.16% | 93.31% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.65% | 92.12% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.58% | 85.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.70% | 90.08% |
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 | 3010890 |
| LOTUS | LTS0193241 |
| wikiData | Q104995813 |