2-methyl-1-[(E,9S,11S)-9-methyl-11-[(1R,3R,5R,7S,8R,9R,10E,12R,13R,16E,18R,19R,21S,22R,23S,26S,27R,29R,30S,31R)-3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl]dodec-4-enyl]guanidine
| Internal ID | 35fa085f-766a-4ba9-b90b-59250b1659cb |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2-methyl-1-[(E,9S,11S)-9-methyl-11-[(1R,3R,5R,7S,8R,9R,10E,12R,13R,16E,18R,19R,21S,22R,23S,26S,27R,29R,30S,31R)-3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl]dodec-4-enyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H93N3O14/c1-30(15-13-11-9-10-12-14-22-54-50(52)53-8)23-34(5)48-33(4)17-20-41(58)35(6)43(60)26-38(56)24-37(55)25-39-27-45(62)49(65)51(66,68-39)29-46(63)32(3)16-19-40(57)36(7)44(61)28-42(59)31(2)18-21-47(64)67-48/h9-10,17-18,20-21,30-46,48-49,55-63,65-66H,11-16,19,22-29H2,1-8H3,(H3,52,53,54)/b10-9+,20-17+,21-18+/t30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,44-,45+,46+,48-,49-,51+/m0/s1 |
| InChI Key | UORPDKPZDSEFSM-OJMMNHPQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C51H93N3O14 |
| Molecular Weight | 972.30 g/mol |
| Exact Mass | 971.66575465 g/mol |
| Topological Polar Surface Area (TPSA) | 308.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-methyl-1-[(E,9S,11S)-9-methyl-11-[(1R,3R,5R,7S,8R,9R,10E,12R,13R,16E,18R,19R,21S,22R,23S,26S,27R,29R,30S,31R)-3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl]dodec-4-enyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/14bb10e0-8559-11ee-9383-edcd27ca7efc.jpg "2D Structure of 2-methyl-1-[(E,9S,11S)-9-methyl-11-[(1R,3R,5R,7S,8R,9R,10E,12R,13R,16E,18R,19R,21S,22R,23S,26S,27R,29R,30S,31R)-3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl]dodec-4-enyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7401 | 74.01% |
| Caco-2 | - | 0.8656 | 86.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4583 | 45.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8129 | 81.29% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9568 | 95.68% |
| P-glycoprotein inhibitior | + | 0.7387 | 73.87% |
| P-glycoprotein substrate | + | 0.8692 | 86.92% |
| CYP3A4 substrate | + | 0.7255 | 72.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8774 | 87.74% |
| CYP3A4 inhibition | - | 0.9598 | 95.98% |
| CYP2C9 inhibition | - | 0.8631 | 86.31% |
| CYP2C19 inhibition | - | 0.8359 | 83.59% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | - | 0.8618 | 86.18% |
| CYP2C8 inhibition | + | 0.6776 | 67.76% |
| CYP inhibitory promiscuity | - | 0.9958 | 99.58% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9040 | 90.40% |
| Skin irritation | - | 0.7331 | 73.31% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.6528 | 65.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7704 | 77.04% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7961 | 79.61% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8721 | 87.21% |
| Acute Oral Toxicity (c) | III | 0.5749 | 57.49% |
| Estrogen receptor binding | + | 0.8113 | 81.13% |
| Androgen receptor binding | + | 0.6416 | 64.16% |
| Thyroid receptor binding | + | 0.5626 | 56.26% |
| Glucocorticoid receptor binding | + | 0.7595 | 75.95% |
| Aromatase binding | + | 0.5532 | 55.32% |
| PPAR gamma | + | 0.8140 | 81.40% |
| Honey bee toxicity | - | 0.6876 | 68.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6092 | 60.92% |
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 | 99.72% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.15% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.94% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.62% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.49% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.60% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.26% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.23% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.32% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.78% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.32% | 96.77% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.28% | 91.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.91% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.79% | 95.89% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.72% | 83.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.42% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.12% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.93% | 95.89% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 85.91% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.33% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.27% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.40% | 98.05% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.89% | 97.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.55% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.36% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.88% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.61% | 93.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.93% | 96.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.37% | 96.00% |
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 | 163059802 |
| LOTUS | LTS0181317 |
| wikiData | Q105276541 |