31-Chloro-32-[31-chloro-35-hydroxy-24-(1-hydroxyethyl)-21-(methoxymethyl)-2,5,12,19,22,25-hexaoxo-4-propan-2-yl-3,6,7,13,14,20,23,26,28-nonazahexacyclo[24.10.0.06,11.013,18.027,35.029,34]hexatriaconta-29(34),30,32-trien-32-yl]-35-hydroxy-24-(1-hydroxyethyl)-21-(methoxymethyl)-4-propan-2-yl-3,6,7,13,14,20,23,26,28-nonazahexacyclo[24.10.0.06,11.013,18.027,35.029,34]hexatriaconta-29(34),30,32-triene-2,5,12,19,22,25-hexone
| Internal ID | 2ec6d322-a2ed-48be-9dbe-379eaf726ea1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 31-chloro-32-[31-chloro-35-hydroxy-24-(1-hydroxyethyl)-21-(methoxymethyl)-2,5,12,19,22,25-hexaoxo-4-propan-2-yl-3,6,7,13,14,20,23,26,28-nonazahexacyclo[24.10.0.06,11.013,18.027,35.029,34]hexatriaconta-29(34),30,32-trien-32-yl]-35-hydroxy-24-(1-hydroxyethyl)-21-(methoxymethyl)-4-propan-2-yl-3,6,7,13,14,20,23,26,28-nonazahexacyclo[24.10.0.06,11.013,18.027,35.029,34]hexatriaconta-29(34),30,32-triene-2,5,12,19,22,25-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C68H94Cl2N18O18/c1-29(2)49-63(101)87-45(15-11-19-73-87)59(97)85-43(13-9-17-71-85)55(93)75-41(27-105-7)53(91)81-51(31(5)89)61(99)83-47(57(95)79-49)25-67(103)35-21-33(37(69)23-39(35)77-65(67)83)34-22-36-40(24-38(34)70)78-66-68(36,104)26-48-58(96)80-50(30(3)4)64(102)88-46(16-12-20-74-88)60(98)86-44(14-10-18-72-86)56(94)76-42(28-106-8)54(92)82-52(32(6)90)62(100)84(48)66/h21-24,29-32,41-52,65-66,71-74,77-78,89-90,103-104H,9-20,25-28H2,1-8H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92) |
| InChI Key | PJGWXFOHRMJMTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H94Cl2N18O18 |
| Molecular Weight | 1522.50 g/mol |
| Exact Mass | 1520.6370536 g/mol |
| Topological Polar Surface Area (TPSA) | 468.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.97 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 31-Chloro-32-[31-chloro-35-hydroxy-24-(1-hydroxyethyl)-21-(methoxymethyl)-2,5,12,19,22,25-hexaoxo-4-propan-2-yl-3,6,7,13,14,20,23,26,28-nonazahexacyclo[24.10.0.06,11.013,18.027,35.029,34]hexatriaconta-29(34),30,32-trien-32-yl]-35-hydroxy-24-(1-hydroxyethyl)-21-(methoxymethyl)-4-propan-2-yl-3,6,7,13,14,20,23,26,28-nonazahexacyclo[24.10.0.06,11.013,18.027,35.029,34]hexatriaconta-29(34),30,32-triene-2,5,12,19,22,25-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/973b6190-7ee9-11ee-a5d4-c5dfc7d9357b.jpg "2D Structure of 31-Chloro-32-[31-chloro-35-hydroxy-24-(1-hydroxyethyl)-21-(methoxymethyl)-2,5,12,19,22,25-hexaoxo-4-propan-2-yl-3,6,7,13,14,20,23,26,28-nonazahexacyclo[24.10.0.06,11.013,18.027,35.029,34]hexatriaconta-29(34),30,32-trien-32-yl]-35-hydroxy-24-(1-hydroxyethyl)-21-(methoxymethyl)-4-propan-2-yl-3,6,7,13,14,20,23,26,28-nonazahexacyclo[24.10.0.06,11.013,18.027,35.029,34]hexatriaconta-29(34),30,32-triene-2,5,12,19,22,25-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9666 | 96.66% |
| Caco-2 | - | 0.8578 | 85.78% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7323 | 73.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8480 | 84.80% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8840 | 88.40% |
| BSEP inhibitior | + | 0.9845 | 98.45% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.7591 | 75.91% |
| CYP3A4 substrate | + | 0.7282 | 72.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8254 | 82.54% |
| CYP3A4 inhibition | - | 0.5642 | 56.42% |
| CYP2C9 inhibition | - | 0.5744 | 57.44% |
| CYP2C19 inhibition | - | 0.6099 | 60.99% |
| CYP2D6 inhibition | - | 0.8364 | 83.64% |
| CYP1A2 inhibition | - | 0.7854 | 78.54% |
| CYP2C8 inhibition | + | 0.5902 | 59.02% |
| CYP inhibitory promiscuity | - | 0.7404 | 74.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5580 | 55.80% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7302 | 73.02% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8426 | 84.26% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5845 | 58.45% |
| Acute Oral Toxicity (c) | III | 0.6039 | 60.39% |
| Estrogen receptor binding | + | 0.5278 | 52.78% |
| Androgen receptor binding | + | 0.7742 | 77.42% |
| Thyroid receptor binding | + | 0.7554 | 75.54% |
| Glucocorticoid receptor binding | + | 0.8174 | 81.74% |
| Aromatase binding | + | 0.7859 | 78.59% |
| PPAR gamma | + | 0.7873 | 78.73% |
| Honey bee toxicity | - | 0.7983 | 79.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5552 | 55.52% |
| Fish aquatic toxicity | + | 0.8004 | 80.04% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.46% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.95% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.69% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.60% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.07% | 95.89% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.50% | 95.56% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 91.28% | 96.06% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.56% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.08% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.97% | 91.03% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.94% | 95.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.78% | 96.61% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.50% | 99.18% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.29% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.46% | 97.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.52% | 90.24% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.40% | 95.51% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 85.95% | 97.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.14% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.16% | 93.03% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.09% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.76% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.78% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.63% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.30% | 90.08% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.33% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.11% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75097948 |
| LOTUS | LTS0261268 |
| wikiData | Q100146233 |