16-Benzyl-14,24-dihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-13-propan-2-yl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone
| Internal ID | 696a1add-5512-46a2-8084-9a54899343f0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 16-benzyl-14,24-dihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-13-propan-2-yl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H50N8O9/c1-19(2)26-31(47)39-23(13-10-14-34-39)30(46)38(6)27(33(3,4)49)32(48)40-24(16-21(42)17-35-40)29(45)37(5)18-25(43)36-22(28(44)41(26)50)15-20-11-8-7-9-12-20/h7-9,11-12,19,21-24,26-27,34-35,42,49-50H,10,13-18H2,1-6H3,(H,36,43) |
| InChI Key | FQDZOOBJRFYXQS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50N8O9 |
| Molecular Weight | 702.80 g/mol |
| Exact Mass | 702.37007520 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.01 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 16-Benzyl-14,24-dihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-13-propan-2-yl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/2d880b00-85d5-11ee-8740-111f0ec115fd.jpg "2D Structure of 16-Benzyl-14,24-dihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-13-propan-2-yl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6059 | 60.59% |
| Caco-2 | - | 0.8459 | 84.59% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5419 | 54.19% |
| OATP2B1 inhibitior | + | 0.5618 | 56.18% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7887 | 78.87% |
| P-glycoprotein inhibitior | + | 0.7240 | 72.40% |
| P-glycoprotein substrate | + | 0.7797 | 77.97% |
| CYP3A4 substrate | + | 0.7121 | 71.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7742 | 77.42% |
| CYP3A4 inhibition | - | 0.7346 | 73.46% |
| CYP2C9 inhibition | - | 0.7713 | 77.13% |
| CYP2C19 inhibition | - | 0.7697 | 76.97% |
| CYP2D6 inhibition | - | 0.8709 | 87.09% |
| CYP1A2 inhibition | - | 0.8615 | 86.15% |
| CYP2C8 inhibition | + | 0.5489 | 54.89% |
| CYP inhibitory promiscuity | - | 0.9950 | 99.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4977 | 49.77% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | - | 0.7692 | 76.92% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4743 | 47.43% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5858 | 58.58% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8285 | 82.85% |
| Acute Oral Toxicity (c) | III | 0.6018 | 60.18% |
| Estrogen receptor binding | + | 0.7751 | 77.51% |
| Androgen receptor binding | + | 0.6969 | 69.69% |
| Thyroid receptor binding | + | 0.5833 | 58.33% |
| Glucocorticoid receptor binding | + | 0.7091 | 70.91% |
| Aromatase binding | + | 0.6288 | 62.88% |
| PPAR gamma | + | 0.7445 | 74.45% |
| Honey bee toxicity | - | 0.7135 | 71.35% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.7213 | 72.13% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.46% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.28% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.00% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.21% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.60% | 97.05% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.20% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.76% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.30% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.05% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.32% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.87% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.20% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.52% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.45% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.22% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.36% | 93.03% |
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 | 162816296 |
| LOTUS | LTS0125723 |
| wikiData | Q104166672 |