3-[[5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
| Internal ID | 6454499b-d9b1-4672-a0c7-7f1d62cb8ed7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 3-[[5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H105N3O18/c1-35(19-15-13-11-12-14-18-26-63-59(61)62-9)27-39(5)56-38(4)20-16-17-21-46(65)40(6)50(69)29-43(64)28-44(79-55(75)33-54(73)74)30-45-31-52(71)57(76)60(78-10,81-45)34-53(72)37(3)23-24-47(66)41(7)51(70)32-49(68)36(2)22-25-48(67)42(8)58(77)80-56/h11-12,16-17,20-22,25,35-53,56-57,64-72,76H,13-15,18-19,23-24,26-34H2,1-10H3,(H,73,74)(H3,61,62,63) |
| InChI Key | RLSMFTAMWBMTGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H105N3O18 |
| Molecular Weight | 1156.50 g/mol |
| Exact Mass | 1155.73931351 g/mol |
| Topological Polar Surface Area (TPSA) | 361.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 3-[[5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/64685fa0-822e-11ee-843c-d345552acb14.jpg "2D Structure of 3-[[5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8140 | 81.40% |
| Caco-2 | - | 0.8619 | 86.19% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5243 | 52.43% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.8080 | 80.80% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9911 | 99.11% |
| P-glycoprotein inhibitior | + | 0.7432 | 74.32% |
| P-glycoprotein substrate | + | 0.8679 | 86.79% |
| CYP3A4 substrate | + | 0.7447 | 74.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8875 | 88.75% |
| CYP3A4 inhibition | - | 0.9076 | 90.76% |
| CYP2C9 inhibition | - | 0.8503 | 85.03% |
| CYP2C19 inhibition | - | 0.8345 | 83.45% |
| CYP2D6 inhibition | - | 0.8854 | 88.54% |
| CYP1A2 inhibition | - | 0.8413 | 84.13% |
| CYP2C8 inhibition | + | 0.7915 | 79.15% |
| CYP inhibitory promiscuity | - | 0.9948 | 99.48% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6083 | 60.83% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.8990 | 89.90% |
| Skin irritation | - | 0.7384 | 73.84% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8098 | 80.98% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8122 | 81.22% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8058 | 80.58% |
| Acute Oral Toxicity (c) | III | 0.5685 | 56.85% |
| Estrogen receptor binding | + | 0.7898 | 78.98% |
| Androgen receptor binding | + | 0.7080 | 70.80% |
| Thyroid receptor binding | + | 0.6216 | 62.16% |
| Glucocorticoid receptor binding | + | 0.7935 | 79.35% |
| Aromatase binding | - | 0.4824 | 48.24% |
| PPAR gamma | + | 0.8240 | 82.40% |
| Honey bee toxicity | - | 0.6233 | 62.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4761 | 47.61% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.85% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.76% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.64% | 97.09% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 94.06% | 97.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.97% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.34% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.25% | 89.63% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.75% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.61% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.28% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.97% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.64% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.52% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.45% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.34% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.00% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.71% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.68% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.54% | 91.19% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.63% | 94.97% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.96% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.84% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.12% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.17% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 84.16% | 97.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.12% | 92.32% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.41% | 96.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.01% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.57% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.25% | 94.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.15% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163093752 |
| LOTUS | LTS0179366 |
| wikiData | Q104196728 |