(2S)-2-[[7-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-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]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
| Internal ID | 425749fb-cfbb-43fa-b921-4fea6fb13ad0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (2S)-2-[[7-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-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]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H56N4O10/c1-22(44)51-33-32(23-11-14-30(46)50-21-23)38(3)18-16-26-27(39(38)34(33)53-39)13-12-24-20-25(15-17-37(24,26)2)52-31(47)10-6-4-5-9-29(45)43-28(35(48)49)8-7-19-42-36(40)41/h11,14,21,24-28,32-34H,4-10,12-13,15-20H2,1-3H3,(H,43,45)(H,48,49)(H4,40,41,42)/t24-,25+,26+,27-,28+,32+,33-,34-,37+,38-,39-/m1/s1 |
| InChI Key | HJVHZZPUOWTUMD-ARZJAYRVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H56N4O10 |
| Molecular Weight | 740.90 g/mol |
| Exact Mass | 740.39964400 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[7-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-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]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/279d2ac0-86fd-11ee-be92-6127c4312eb9.jpg "2D Structure of (2S)-2-[[7-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-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]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7971 | 79.71% |
| Caco-2 | - | 0.8517 | 85.17% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6651 | 66.51% |
| OATP2B1 inhibitior | - | 0.7187 | 71.87% |
| OATP1B1 inhibitior | + | 0.8219 | 82.19% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9403 | 94.03% |
| P-glycoprotein inhibitior | + | 0.7610 | 76.10% |
| P-glycoprotein substrate | + | 0.7176 | 71.76% |
| CYP3A4 substrate | + | 0.7531 | 75.31% |
| 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 | + | 0.7302 | 73.02% |
| 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 | - | 0.9121 | 91.21% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3990 | 39.90% |
| 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 | - | 0.6127 | 61.27% |
| Acute Oral Toxicity (c) | III | 0.5332 | 53.32% |
| Estrogen receptor binding | + | 0.8241 | 82.41% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | - | 0.4897 | 48.97% |
| Glucocorticoid receptor binding | + | 0.6389 | 63.89% |
| Aromatase binding | + | 0.6838 | 68.38% |
| PPAR gamma | + | 0.6999 | 69.99% |
| Honey bee toxicity | - | 0.6853 | 68.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5924 | 59.24% |
| 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 | 99.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.64% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.28% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 95.86% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.86% | 96.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.83% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.16% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.35% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.00% | 82.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.90% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.44% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.25% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 85.88% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.40% | 95.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.86% | 96.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.84% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.78% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.10% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.08% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.86% | 82.86% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.77% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.43% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.32% | 98.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.28% | 94.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.07% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162895547 |
| LOTUS | LTS0107025 |
| wikiData | Q105029472 |