(1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27S,28S,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-27-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,28.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
| Internal ID | d013f681-f01f-47ec-8448-e6aee8d48056 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27S,28S,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-27-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,28.129,32.012,16]tritetraconta-8,10-diene-18,31-dione |
| SMILES (Canonical) | CC1CCOC(C1O)(C2CC3C(O2)C=CC(=CC(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C8C(CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)CO)C)C)C)O |
| SMILES (Isomeric) | C[C@H]1CCO[C@]([C@H]1O)([C@H]2C[C@H]3[C@@H](O2)/C=C\C(=C/[C@H](C[C@@]4(CC[C@H](O4)[C@@]56CC[C@@](O5)(C[C@H](O6)[C@H]7C(=O)C[C@](O7)([C@@H]8[C@H](CC[C@]9(O8)CCC[C@@H](O9)[C@@H](C(=O)O3)C)O)C)CO)C)C)\C)O |
| InChI | InChI=1S/C47H70O15/c1-26-9-10-33-34(21-37(55-33)47(53)39(51)28(3)13-19-54-47)56-41(52)29(4)32-8-7-14-45(57-32)16-11-30(49)40(61-45)43(6)23-31(50)38(60-43)35-24-44(25-48)17-18-46(58-35,62-44)36-12-15-42(5,59-36)22-27(2)20-26/h9-10,20,27-30,32-40,48-49,51,53H,7-8,11-19,21-25H2,1-6H3/b10-9-,26-20-/t27-,28+,29+,30+,32-,33+,34+,35+,36+,37-,38-,39+,40+,42+,43+,44-,45-,46-,47+/m1/s1 |
| InChI Key | MCWAWZBJRSKLEF-FJSCKVSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H70O15 |
| Molecular Weight | 875.00 g/mol |
| Exact Mass | 874.47147152 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27S,28S,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-27-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,28.129,32.012,16]tritetraconta-8,10-diene-18,31-dione](https://plantaedb.com/storage/docs/compounds/2023/11/727bb960-8409-11ee-82a8-e1c95bdd3bb7.jpg "2D Structure of (1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27S,28S,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-27-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,28.129,32.012,16]tritetraconta-8,10-diene-18,31-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8313 | 83.13% |
| Caco-2 | - | 0.8636 | 86.36% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8229 | 82.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7944 | 79.44% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9837 | 98.37% |
| P-glycoprotein inhibitior | + | 0.7726 | 77.26% |
| P-glycoprotein substrate | + | 0.7938 | 79.38% |
| CYP3A4 substrate | + | 0.7523 | 75.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.7820 | 78.20% |
| CYP2C9 inhibition | - | 0.8830 | 88.30% |
| CYP2C19 inhibition | - | 0.9001 | 90.01% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.9071 | 90.71% |
| CYP2C8 inhibition | + | 0.7716 | 77.16% |
| CYP inhibitory promiscuity | - | 0.9795 | 97.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5100 | 51.00% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9089 | 90.89% |
| Skin irritation | + | 0.4901 | 49.01% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5519 | 55.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6942 | 69.42% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.9123 | 91.23% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6030 | 60.30% |
| Acute Oral Toxicity (c) | I | 0.7239 | 72.39% |
| Estrogen receptor binding | + | 0.7940 | 79.40% |
| Androgen receptor binding | + | 0.7623 | 76.23% |
| Thyroid receptor binding | + | 0.5327 | 53.27% |
| Glucocorticoid receptor binding | + | 0.7422 | 74.22% |
| Aromatase binding | + | 0.6017 | 60.17% |
| PPAR gamma | + | 0.7502 | 75.02% |
| Honey bee toxicity | - | 0.6569 | 65.69% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9653 | 96.53% |
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 | 99.24% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.88% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.56% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.31% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.29% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.89% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.05% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.61% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.19% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.15% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.35% | 97.05% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.89% | 96.39% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.29% | 98.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.55% | 93.04% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.91% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.96% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.75% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101220132 |
| LOTUS | LTS0151736 |
| wikiData | Q105161472 |