3-[[(10Z,12E)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,24,26-hexamethyl-15-[(E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl]oxy]-3-oxopropanoic acid
| Internal ID | 4cf7d823-49f8-472c-9b87-6870f42db369 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 3-[[(10Z,12E)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,24,26-hexamethyl-15-[(E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1CCC(C(C(=O)OC(C(C=CC=CC(C(C(CC(CC(CC2CC(C(C(O2)(CC(CCCC(C(C(C(C1O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCCC=CCCCNC(=NC)N)C)O |
| SMILES (Isomeric) | CC1CCC(C(C(=O)OC(C(/C=C/C=C\C(C(C(CC(CC(CC2CC(C(C(O2)(CC(CCCC(C(C(C(C1O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCC/C=C/CCCNC(=NC)N)C)O |
| InChI | InChI=1S/C62H107N3O21/c1-35(19-14-12-10-11-13-17-26-65-61(63)64-9)27-38(4)58-37(3)20-15-16-22-47(68)39(5)50(71)29-44(67)28-45(83-54(76)32-52(72)73)30-46-31-51(84-55(77)33-53(74)75)59(80)62(82,86-46)34-43(66)21-18-23-48(69)40(6)57(79)42(8)56(78)36(2)24-25-49(70)41(7)60(81)85-58/h10-11,15-16,20,22,35-51,56-59,66-71,78-80,82H,12-14,17-19,21,23-34H2,1-9H3,(H,72,73)(H,74,75)(H3,63,64,65)/b11-10+,20-15+,22-16- |
| InChI Key | NKMPUNAZOBTODB-KDRXRFFMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H107N3O21 |
| Molecular Weight | 1230.50 g/mol |
| Exact Mass | 1229.73970743 g/mol |
| Topological Polar Surface Area (TPSA) | 415.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 3-[[(10Z,12E)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,24,26-hexamethyl-15-[(E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl]oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dfb97250-8585-11ee-8fbb-9ba2b3afef8e.jpg "2D Structure of 3-[[(10Z,12E)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,24,26-hexamethyl-15-[(E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl]oxy]-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8140 | 81.40% |
| Caco-2 | - | 0.8602 | 86.02% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5243 | 52.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8092 | 80.92% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9814 | 98.14% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | + | 0.8594 | 85.94% |
| CYP3A4 substrate | + | 0.7484 | 74.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| 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 | + | 0.7863 | 78.63% |
| CYP inhibitory promiscuity | - | 0.9948 | 99.48% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6083 | 60.83% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.8978 | 89.78% |
| Skin irritation | - | 0.7384 | 73.84% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7762 | 77.62% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8122 | 81.22% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6349 | 63.49% |
| Acute Oral Toxicity (c) | III | 0.5685 | 56.85% |
| Estrogen receptor binding | + | 0.7800 | 78.00% |
| Androgen receptor binding | + | 0.6957 | 69.57% |
| Thyroid receptor binding | + | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | + | 0.5615 | 56.15% |
| PPAR gamma | + | 0.8305 | 83.05% |
| Honey bee toxicity | - | 0.6479 | 64.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 99.76% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 99.35% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.56% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.40% | 94.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.69% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.02% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.93% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.75% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.19% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.23% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.74% | 96.90% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.05% | 94.23% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.96% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.80% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.21% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.00% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.95% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.48% | 94.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.43% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.32% | 93.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.62% | 95.58% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.54% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.88% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.65% | 97.50% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 82.85% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.59% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.29% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.28% | 89.50% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.93% | 97.53% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.75% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.61% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.43% | 96.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.38% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.18% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.27% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.25% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.25% | 90.71% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.01% | 96.25% |
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 | 101436697 |
| LOTUS | LTS0070088 |
| wikiData | Q105180659 |