2-[[5-[[5-Acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
| Internal ID | 2e1a98c2-4da9-403d-9053-cf8adf443131 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 2-[[5-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)OC(=O)CCCC(=O)NC(CCCN=C(N)N)C(=O)O)C)C)C6=COC(=O)C=C6 |
| SMILES (Isomeric) | CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)OC(=O)CCCC(=O)NC(CCCN=C(N)N)C(=O)O)C)C)C6=COC(=O)C=C6 |
| InChI | InChI=1S/C37H52N4O10/c1-20(42)49-31-30(21-9-12-28(44)48-19-21)36(3)16-14-24-25(37(36)32(31)51-37)11-10-22-18-23(13-15-35(22,24)2)50-29(45)8-4-7-27(43)41-26(33(46)47)6-5-17-40-34(38)39/h9,12,19,22-26,30-32H,4-8,10-11,13-18H2,1-3H3,(H,41,43)(H,46,47)(H4,38,39,40) |
| InChI Key | BHBXSEJUUXUOLE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H52N4O10 |
| Molecular Weight | 712.80 g/mol |
| Exact Mass | 712.36834387 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-[[5-[[5-Acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3478c720-8595-11ee-902a-8f73b8eb515b.jpg "2D Structure of 2-[[5-[[5-Acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7971 | 79.71% |
| Caco-2 | - | 0.8590 | 85.90% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6651 | 66.51% |
| OATP2B1 inhibitior | - | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.8181 | 81.81% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9693 | 96.93% |
| P-glycoprotein inhibitior | + | 0.7724 | 77.24% |
| P-glycoprotein substrate | + | 0.7107 | 71.07% |
| CYP3A4 substrate | + | 0.7525 | 75.25% |
| CYP2C9 substrate | - | 0.7992 | 79.92% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.8172 | 81.72% |
| CYP2C9 inhibition | - | 0.7582 | 75.82% |
| CYP2C19 inhibition | - | 0.7055 | 70.55% |
| CYP2D6 inhibition | - | 0.8572 | 85.72% |
| CYP1A2 inhibition | - | 0.7793 | 77.93% |
| CYP2C8 inhibition | + | 0.7285 | 72.85% |
| CYP inhibitory promiscuity | - | 0.9118 | 91.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5665 | 56.65% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9149 | 91.49% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5449 | 54.49% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5805 | 58.05% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6046 | 60.46% |
| Acute Oral Toxicity (c) | III | 0.5332 | 53.32% |
| Estrogen receptor binding | + | 0.8625 | 86.25% |
| Androgen receptor binding | + | 0.7568 | 75.68% |
| Thyroid receptor binding | - | 0.4874 | 48.74% |
| Glucocorticoid receptor binding | + | 0.7066 | 70.66% |
| Aromatase binding | + | 0.6913 | 69.13% |
| PPAR gamma | + | 0.7145 | 71.45% |
| Honey bee toxicity | - | 0.6802 | 68.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9262 | 92.62% |
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 | 99.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.10% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.28% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.36% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 95.06% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.96% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.39% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.16% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.97% | 82.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.90% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.82% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.59% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 85.88% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.78% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.66% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.28% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.10% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.62% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.31% | 95.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.13% | 82.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.09% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.37% | 93.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.35% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.32% | 98.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.91% | 95.71% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.52% | 96.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.28% | 99.23% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.17% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163044498 |
| LOTUS | LTS0205661 |
| wikiData | Q104935853 |