(2S)-5-(diaminomethylideneamino)-2-[[4-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid
| Internal ID | ca65d6b0-2f12-4197-9ecc-573c071d371d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (2S)-5-(diaminomethylideneamino)-2-[[4-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid |
| SMILES (Canonical) | CC12CCC(CC1CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=C6)O)C)OC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)OC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
| InChI | InChI=1S/C34H48N4O9/c1-32-13-11-20(46-26(41)10-8-24(39)38-23(30(43)44)4-3-15-37-31(35)36)16-19(32)6-7-22-21(32)12-14-33(2)27(18-5-9-25(40)45-17-18)28(42)29-34(22,33)47-29/h5,9,17,19-23,27-29,42H,3-4,6-8,10-16H2,1-2H3,(H,38,39)(H,43,44)(H4,35,36,37)/t19-,20+,21+,22-,23+,27+,28-,29-,32+,33-,34-/m1/s1 |
| InChI Key | PVKAWZDUYIGYKU-JKKHJOATSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48N4O9 |
| Molecular Weight | 656.80 g/mol |
| Exact Mass | 656.34212912 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (2S)-5-(diaminomethylideneamino)-2-[[4-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/513b8300-8732-11ee-9c89-b76a89712671.jpg "2D Structure of (2S)-5-(diaminomethylideneamino)-2-[[4-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.31% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.11% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.96% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.84% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 94.37% | 96.01% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.31% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.60% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.44% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.32% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.66% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.48% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.95% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.94% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.01% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.77% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.25% | 82.86% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.87% | 97.53% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.75% | 96.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.71% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.49% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.13% | 83.82% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.00% | 94.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.30% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.18% | 91.19% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162869037 |
| LOTUS | LTS0219307 |
| wikiData | Q105215476 |