9-Amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
| Internal ID | 52064730-d19c-464e-9e72-9e6b541eb5b4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid |
| SMILES (Canonical) | C1C(C(=O)NC(C(=O)NC(CC2=CC=C(C=C2)OC3=C(C=CC1=C3)O)C(=O)O)C(C(CN=C(N)N)O)O)N |
| SMILES (Isomeric) | C1C(C(=O)NC(C(=O)NC(CC2=CC=C(C=C2)OC3=C(C=CC1=C3)O)C(=O)O)C(C(CN=C(N)N)O)O)N |
| InChI | InChI=1S/C24H30N6O8/c25-14-7-12-3-6-16(31)18(9-12)38-13-4-1-11(2-5-13)8-15(23(36)37)29-22(35)19(30-21(14)34)20(33)17(32)10-28-24(26)27/h1-6,9,14-15,17,19-20,31-33H,7-8,10,25H2,(H,29,35)(H,30,34)(H,36,37)(H4,26,27,28) |
| InChI Key | WGXANKDMVJQLAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30N6O8 |
| Molecular Weight | 530.50 g/mol |
| Exact Mass | 530.21251194 g/mol |
| Topological Polar Surface Area (TPSA) | 256.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -2.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 9-Amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a2c0ac10-81cc-11ee-a3f5-838a7d4ed2c2.jpg "2D Structure of 9-Amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6721 | 67.21% |
| Caco-2 | - | 0.9128 | 91.28% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.5995 | 59.95% |
| OATP2B1 inhibitior | - | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | - | 0.4437 | 44.37% |
| P-glycoprotein substrate | + | 0.6393 | 63.93% |
| CYP3A4 substrate | + | 0.5823 | 58.23% |
| CYP2C9 substrate | - | 0.6111 | 61.11% |
| CYP2D6 substrate | - | 0.7979 | 79.79% |
| CYP3A4 inhibition | - | 0.9705 | 97.05% |
| CYP2C9 inhibition | - | 0.9219 | 92.19% |
| CYP2C19 inhibition | - | 0.9031 | 90.31% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | - | 0.8341 | 83.41% |
| CYP2C8 inhibition | + | 0.5078 | 50.78% |
| CYP inhibitory promiscuity | - | 0.9911 | 99.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6438 | 64.38% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9664 | 96.64% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6135 | 61.35% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5575 | 55.75% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5371 | 53.71% |
| Acute Oral Toxicity (c) | III | 0.6143 | 61.43% |
| Estrogen receptor binding | + | 0.6596 | 65.96% |
| Androgen receptor binding | + | 0.6819 | 68.19% |
| Thyroid receptor binding | + | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | + | 0.6887 | 68.87% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7075 | 70.75% |
| Honey bee toxicity | - | 0.8023 | 80.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5720 | 57.20% |
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% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.56% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.57% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.81% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.08% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.94% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.94% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.99% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.95% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.65% | 80.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.59% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.78% | 99.23% |
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 | 72808487 |
| LOTUS | LTS0183948 |
| wikiData | Q105305022 |