[2-[3-[11,14-bis(2-amino-2-oxoethyl)-5,20-bis(1-hydroxyethyl)-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4,7-dimethyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate
| Internal ID | 90fd0fa0-c544-418b-ab3d-3eafa48517e4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | [2-[3-[11,14-bis(2-amino-2-oxoethyl)-5,20-bis(1-hydroxyethyl)-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4,7-dimethyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C64H101ClN12O18/c1-12-14-15-16-17-18-22-39-55(86)69-40(23-19-25-77-31-38-48(34(7)64(77)24-20-26-94-64)49(65)53(84)63(11,52(38)83)95-47(82)21-13-2)56(87)75-50(36(9)78)61(92)68-35(8)54(85)71-43(29-45(66)80)58(89)73-44(30-46(67)81)59(90)72-42(28-33(5)6)60(91)76-51(37(10)79)62(93)74-41(27-32(3)4)57(88)70-39/h31-37,39-44,50-51,78-79H,12-30H2,1-11H3,(H2,66,80)(H2,67,81)(H,68,92)(H,69,86)(H,70,88)(H,71,85)(H,72,90)(H,73,89)(H,74,93)(H,75,87)(H,76,91) |
| InChI Key | HHLIMHXPMUQTPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H101ClN12O18 |
| Molecular Weight | 1362.00 g/mol |
| Exact Mass | 1360.7045321 g/mol |
| Topological Polar Surface Area (TPSA) | 461.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | -0.39 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of [2-[3-[11,14-bis(2-amino-2-oxoethyl)-5,20-bis(1-hydroxyethyl)-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4,7-dimethyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/22482bd0-8013-11ee-bbce-03a521f51285.jpg "2D Structure of [2-[3-[11,14-bis(2-amino-2-oxoethyl)-5,20-bis(1-hydroxyethyl)-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4,7-dimethyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9290 | 92.90% |
| Caco-2 | - | 0.8622 | 86.22% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4634 | 46.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8004 | 80.04% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9554 | 95.54% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.8618 | 86.18% |
| CYP3A4 substrate | + | 0.7379 | 73.79% |
| CYP2C9 substrate | - | 0.8013 | 80.13% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.7676 | 76.76% |
| CYP2C9 inhibition | - | 0.7655 | 76.55% |
| CYP2C19 inhibition | - | 0.7266 | 72.66% |
| CYP2D6 inhibition | - | 0.8822 | 88.22% |
| CYP1A2 inhibition | - | 0.8138 | 81.38% |
| CYP2C8 inhibition | + | 0.7586 | 75.86% |
| CYP inhibitory promiscuity | - | 0.7852 | 78.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Danger | 0.4888 | 48.88% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7401 | 74.01% |
| Skin corrosion | - | 0.9104 | 91.04% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6525 | 65.25% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5226 | 52.26% |
| skin sensitisation | - | 0.8430 | 84.30% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8011 | 80.11% |
| Acute Oral Toxicity (c) | III | 0.6044 | 60.44% |
| Estrogen receptor binding | + | 0.5520 | 55.20% |
| Androgen receptor binding | + | 0.7671 | 76.71% |
| Thyroid receptor binding | + | 0.6586 | 65.86% |
| Glucocorticoid receptor binding | + | 0.7444 | 74.44% |
| Aromatase binding | + | 0.7709 | 77.09% |
| PPAR gamma | + | 0.7535 | 75.35% |
| Honey bee toxicity | - | 0.7324 | 73.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5625 | 56.25% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 | 99.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.64% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.49% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.55% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.42% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.40% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.61% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.54% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.08% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.24% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.29% | 97.29% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 89.06% | 92.32% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.44% | 89.63% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.32% | 95.34% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 88.13% | 96.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.89% | 92.88% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.82% | 97.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.79% | 96.90% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.74% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.72% | 92.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.68% | 95.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 87.53% | 96.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.01% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.32% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.81% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.59% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.16% | 91.19% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.98% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.36% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.28% | 89.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.90% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.01% | 82.69% |
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 | 163063232 |
| LOTUS | LTS0088539 |
| wikiData | Q104167860 |