36-Chloro-32-hydroxy-15-methoxy-10-methyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-14,16,33(38),34,36-pentaene-2,9,12,19,26,29-hexone
| Internal ID | 8f06ccd2-4d74-4937-b35d-5114cab0c7c3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 36-chloro-32-hydroxy-15-methoxy-10-methyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-14,16,33(38),34,36-pentaene-2,9,12,19,26,29-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H45ClN10O8/c1-17(2)27-33(52)45-24(8-6-12-38-45)32(51)46-25(14-20(54-4)16-39-46)28(47)40-18(3)30(49)44-23(7-5-11-37-44)31(50)43-26(29(48)42-27)15-35(53)21-10-9-19(36)13-22(21)41-34(35)43/h9-10,13-14,16-18,23-27,34,37-38,41,53H,5-8,11-12,15H2,1-4H3,(H,40,47)(H,42,48) |
| InChI Key | TXGDMBRQGHTKAO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H45ClN10O8 |
| Molecular Weight | 769.20 g/mol |
| Exact Mass | 768.3110361 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -0.74 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 36-Chloro-32-hydroxy-15-methoxy-10-methyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-14,16,33(38),34,36-pentaene-2,9,12,19,26,29-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/df5f4140-8562-11ee-8f95-39c225bf5d0c.jpg "2D Structure of 36-Chloro-32-hydroxy-15-methoxy-10-methyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-14,16,33(38),34,36-pentaene-2,9,12,19,26,29-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9295 | 92.95% |
| Caco-2 | - | 0.8521 | 85.21% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7513 | 75.13% |
| OATP2B1 inhibitior | - | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.8299 | 82.99% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9713 | 97.13% |
| P-glycoprotein inhibitior | + | 0.7706 | 77.06% |
| P-glycoprotein substrate | + | 0.7994 | 79.94% |
| CYP3A4 substrate | + | 0.7380 | 73.80% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.6042 | 60.42% |
| CYP2C9 inhibition | - | 0.5706 | 57.06% |
| CYP2C19 inhibition | - | 0.5519 | 55.19% |
| CYP2D6 inhibition | - | 0.8524 | 85.24% |
| CYP1A2 inhibition | - | 0.7596 | 75.96% |
| CYP2C8 inhibition | + | 0.6989 | 69.89% |
| CYP inhibitory promiscuity | - | 0.6264 | 62.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5127 | 51.27% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9217 | 92.17% |
| Skin irritation | - | 0.7602 | 76.02% |
| Skin corrosion | - | 0.9207 | 92.07% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5205 | 52.05% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8287 | 82.87% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6512 | 65.12% |
| Acute Oral Toxicity (c) | III | 0.5861 | 58.61% |
| Estrogen receptor binding | + | 0.8074 | 80.74% |
| Androgen receptor binding | + | 0.7593 | 75.93% |
| Thyroid receptor binding | + | 0.6536 | 65.36% |
| Glucocorticoid receptor binding | + | 0.7027 | 70.27% |
| Aromatase binding | + | 0.6452 | 64.52% |
| PPAR gamma | + | 0.7778 | 77.78% |
| Honey bee toxicity | - | 0.7304 | 73.04% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8386 | 83.86% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.70% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.94% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.19% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.10% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.63% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.95% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.46% | 97.25% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.00% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.54% | 90.00% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 88.35% | 93.92% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.95% | 91.03% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.36% | 86.92% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 87.07% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.01% | 86.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.96% | 94.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.95% | 90.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.89% | 82.69% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.09% | 92.97% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.25% | 100.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 84.66% | 94.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.59% | 99.18% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.24% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.04% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.75% | 93.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.56% | 99.15% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.07% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.80% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.53% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.06% | 85.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.92% | 95.50% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.54% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.03% | 97.14% |
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 | 162820859 |
| LOTUS | LTS0031318 |
| wikiData | Q105266724 |