(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32R,34S)-6,21-dimethyl-13-propan-2-yl-28-prop-1-en-2-yl-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
| Internal ID | 68e24256-0ce5-4add-ae0e-99c7691c2bb3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32R,34S)-6,21-dimethyl-13-propan-2-yl-28-prop-1-en-2-yl-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H50O12/c1-19(2)21-7-9-37-31(49-37)29(17-35(5)15-25(41)27(47-35)13-23(39)11-21)46-34(44)38-10-8-22(20(3)4)12-24(40)14-28-26(42)16-36(6,48-28)18-30(32(38)50-38)45-33(37)43/h20-22,27-32H,1,7-18H2,2-6H3/t21-,22-,27-,28+,29+,30+,31+,32-,35+,36+,37+,38+/m0/s1 |
| InChI Key | PZBKBNQJTODIMD-VDQSPKFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H50O12 |
| Molecular Weight | 698.80 g/mol |
| Exact Mass | 698.33022703 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32R,34S)-6,21-dimethyl-13-propan-2-yl-28-prop-1-en-2-yl-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/b75b2e60-8616-11ee-8802-e50ec79444f3.jpg "2D Structure of (1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32R,34S)-6,21-dimethyl-13-propan-2-yl-28-prop-1-en-2-yl-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.8354 | 83.54% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | + | 0.7923 | 79.23% |
| P-glycoprotein substrate | + | 0.5602 | 56.02% |
| CYP3A4 substrate | + | 0.6701 | 67.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.7933 | 79.33% |
| CYP2C9 inhibition | - | 0.7844 | 78.44% |
| CYP2C19 inhibition | - | 0.8192 | 81.92% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | + | 0.6155 | 61.55% |
| CYP2C8 inhibition | - | 0.6228 | 62.28% |
| CYP inhibitory promiscuity | - | 0.9604 | 96.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5592 | 55.92% |
| Eye corrosion | - | 0.9690 | 96.90% |
| Eye irritation | - | 0.9011 | 90.11% |
| Skin irritation | - | 0.5539 | 55.39% |
| Skin corrosion | - | 0.8823 | 88.23% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4075 | 40.75% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| skin sensitisation | - | 0.6719 | 67.19% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.8329 | 83.29% |
| Acute Oral Toxicity (c) | III | 0.5912 | 59.12% |
| Estrogen receptor binding | + | 0.8064 | 80.64% |
| Androgen receptor binding | + | 0.7435 | 74.35% |
| Thyroid receptor binding | - | 0.5449 | 54.49% |
| Glucocorticoid receptor binding | + | 0.7492 | 74.92% |
| Aromatase binding | + | 0.6696 | 66.96% |
| PPAR gamma | + | 0.6740 | 67.40% |
| Honey bee toxicity | - | 0.7050 | 70.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.74% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.77% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.70% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.34% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.28% | 97.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.92% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.90% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.30% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.72% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.95% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.92% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.73% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.60% | 95.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.02% | 83.10% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.27% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162817603 |
| LOTUS | LTS0205077 |
| wikiData | Q105216906 |