[20-[11-[Formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12-hydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl] carbamate
| Internal ID | de9889ef-1e38-4cd5-a591-ad690f88337b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [20-[11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12-hydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl] carbamate |
| SMILES (Canonical) | CC1CC(CC(=O)OC(C(C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(C1)O)C)OC)OC)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)C=O)OC)OC)OC(=O)N |
| SMILES (Isomeric) | CC1CC(CC(=O)OC(C(C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(C1)O)C)OC)OC)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)C=O)OC)OC)OC(=O)N |
| InChI | InChI=1S/C48H71N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-33,38-41,44-45,56H,13,15-16,19-22H2,1-11H3,(H2,49,58) |
| InChI Key | VDALFVIVHBKWES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H71N5O14 |
| Molecular Weight | 942.10 g/mol |
| Exact Mass | 941.49975196 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [20-[11-[Formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12-hydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/e0040340-85c9-11ee-8677-1938db7b728b.jpg "2D Structure of [20-[11-[Formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12-hydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl] carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7850 | 78.50% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4317 | 43.17% |
| OATP2B1 inhibitior | - | 0.7196 | 71.96% |
| OATP1B1 inhibitior | + | 0.8140 | 81.40% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9871 | 98.71% |
| P-glycoprotein inhibitior | + | 0.7612 | 76.12% |
| P-glycoprotein substrate | + | 0.8328 | 83.28% |
| CYP3A4 substrate | + | 0.7370 | 73.70% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8635 | 86.35% |
| CYP3A4 inhibition | + | 0.5056 | 50.56% |
| CYP2C9 inhibition | - | 0.8679 | 86.79% |
| CYP2C19 inhibition | - | 0.8152 | 81.52% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.7865 | 78.65% |
| CYP2C8 inhibition | + | 0.7848 | 78.48% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5217 | 52.17% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9040 | 90.40% |
| Skin irritation | - | 0.7826 | 78.26% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7492 | 74.92% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6108 | 61.08% |
| skin sensitisation | - | 0.8759 | 87.59% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8110 | 81.10% |
| Acute Oral Toxicity (c) | III | 0.5984 | 59.84% |
| Estrogen receptor binding | + | 0.7822 | 78.22% |
| Androgen receptor binding | + | 0.7560 | 75.60% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | + | 0.7921 | 79.21% |
| Aromatase binding | + | 0.5968 | 59.68% |
| PPAR gamma | + | 0.8038 | 80.38% |
| Honey bee toxicity | - | 0.6210 | 62.10% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9290 | 92.90% |
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 | 98.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.86% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.65% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.45% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.95% | 95.93% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.34% | 96.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.10% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.74% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.79% | 97.79% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.78% | 83.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.35% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.84% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.28% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.17% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.92% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.58% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.48% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.16% | 93.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.54% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.62% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.75% | 100.00% |
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 | 73006174 |
| LOTUS | LTS0113395 |
| wikiData | Q105284057 |