(9-Acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl) acetate
| Internal ID | a5f8a903-b456-4c01-84ad-efa2dbc889b5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (9-acetyloxy-3-benzyl-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl) acetate |
| SMILES (Canonical) | CC1C=CC(=O)N(C(C(=O)OC(C(C(C(C=C(C1OC(=O)C)C)C)OC(=O)C)C)C)CC2=CC=CC=C2)C |
| SMILES (Isomeric) | CC1C=CC(=O)N(C(C(=O)OC(C(C(C(C=C(C1OC(=O)C)C)C)OC(=O)C)C)C)CC2=CC=CC=C2)C |
| InChI | InChI=1S/C30H41NO7/c1-18-14-15-27(34)31(8)26(17-25-12-10-9-11-13-25)30(35)36-22(5)21(4)29(38-24(7)33)20(3)16-19(2)28(18)37-23(6)32/h9-16,18,20-22,26,28-29H,17H2,1-8H3 |
| InChI Key | PZHLTQDNBGDHKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H41NO7 |
| Molecular Weight | 527.60 g/mol |
| Exact Mass | 527.28830265 g/mol |
| Topological Polar Surface Area (TPSA) | 99.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9550 | 95.50% |
| Caco-2 | - | 0.5795 | 57.95% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4073 | 40.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8352 | 83.52% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9802 | 98.02% |
| P-glycoprotein inhibitior | + | 0.9281 | 92.81% |
| P-glycoprotein substrate | + | 0.6176 | 61.76% |
| CYP3A4 substrate | + | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| CYP3A4 inhibition | - | 0.7038 | 70.38% |
| CYP2C9 inhibition | - | 0.8129 | 81.29% |
| CYP2C19 inhibition | - | 0.7152 | 71.52% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.7233 | 72.33% |
| CYP2C8 inhibition | - | 0.6614 | 66.14% |
| CYP inhibitory promiscuity | - | 0.6985 | 69.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8013 | 80.13% |
| Carcinogenicity (trinary) | Non-required | 0.5739 | 57.39% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.7753 | 77.53% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7465 | 74.65% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7020 | 70.20% |
| Acute Oral Toxicity (c) | III | 0.6276 | 62.76% |
| Estrogen receptor binding | + | 0.7428 | 74.28% |
| Androgen receptor binding | + | 0.5814 | 58.14% |
| Thyroid receptor binding | + | 0.6312 | 63.12% |
| Glucocorticoid receptor binding | + | 0.8011 | 80.11% |
| Aromatase binding | - | 0.5953 | 59.53% |
| PPAR gamma | + | 0.5828 | 58.28% |
| Honey bee toxicity | - | 0.8244 | 82.44% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8086 | 80.86% |
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 | 97.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.93% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.61% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.66% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.45% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.19% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.95% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.21% | 81.11% |
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 | 74950634 |
| LOTUS | LTS0154239 |
| wikiData | Q104195590 |