Hormonemate A
| Internal ID | 5d129bf4-eb80-462c-8679-cab4e7590b10 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | [(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-[(2R,3S)-3-methyl-1-oxo-1-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2R,3S)-2-hydroxy-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H62O15/c1-11-18(6)25(39)31(41)47-28(20(8)13-3)33(43)49-30(22(10)15-5)35(45)50-29(21(9)14-4)34(44)48-27(19(7)12-2)32(42)46-17-24(38)26(40)23(37)16-36/h18-30,36-40H,11-17H2,1-10H3/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29+,30+/m0/s1 |
| InChI Key | CBQBRADTZCDORL-XCFZNXEZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H62O15 |
| Molecular Weight | 722.90 g/mol |
| Exact Mass | 722.40887127 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4614 | 46.14% |
| Caco-2 | - | 0.8618 | 86.18% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7635 | 76.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6244 | 62.44% |
| P-glycoprotein inhibitior | + | 0.6923 | 69.23% |
| P-glycoprotein substrate | - | 0.8143 | 81.43% |
| CYP3A4 substrate | - | 0.5189 | 51.89% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.8097 | 80.97% |
| CYP2C9 inhibition | - | 0.8705 | 87.05% |
| CYP2C19 inhibition | - | 0.8827 | 88.27% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.8443 | 84.43% |
| CYP2C8 inhibition | - | 0.8991 | 89.91% |
| CYP inhibitory promiscuity | - | 0.9691 | 96.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7417 | 74.17% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.9099 | 90.99% |
| Skin corrosion | - | 0.9783 | 97.83% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4470 | 44.70% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7968 | 79.68% |
| skin sensitisation | - | 0.9357 | 93.57% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5661 | 56.61% |
| Acute Oral Toxicity (c) | III | 0.4962 | 49.62% |
| Estrogen receptor binding | + | 0.7623 | 76.23% |
| Androgen receptor binding | + | 0.6032 | 60.32% |
| Thyroid receptor binding | - | 0.5580 | 55.80% |
| Glucocorticoid receptor binding | + | 0.6777 | 67.77% |
| Aromatase binding | + | 0.5870 | 58.70% |
| PPAR gamma | + | 0.6418 | 64.18% |
| Honey bee toxicity | - | 0.9360 | 93.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.4823 | 48.23% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.95% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.80% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.51% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.97% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.15% | 100.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 84.23% | 98.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.54% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.67% | 97.21% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.61% | 87.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.58% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.83% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132576276 |
| LOTUS | LTS0019718 |
| wikiData | Q104952640 |