[6-[6-[7-(3-Acetyloxy-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriaconta-17,23-dien-14-yl)-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] 5-(5,8-dioxonaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate
| Internal ID | 9bbe7cb1-19d1-4a30-a7c4-3d787ef12022 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [6-[6-[7-(3-acetyloxy-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriaconta-17,23-dien-14-yl)-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] 5-(5,8-dioxonaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C75H114O27/c1-35-17-24-62(85)100-69(42(8)70-71(101-70)58(83)32-50(79)29-49(78)30-51(97-46(12)76)33-52-34-59(84)72(90)75(93,102-52)73(91)66(87)36(2)15-13-14-16-48(77)31-57(35)82)40(6)68(89)39(5)67(88)38(4)43(9)94-63-25-22-60(44(10)95-63)98-64-26-23-61(45(11)96-64)99-74(92)41(7)65(86)37(3)27-47-18-19-53-54(28-47)56(81)21-20-55(53)80/h14,16-21,24,27-28,35-36,38-45,48-52,57-61,63-73,77-79,82-84,86-91,93H,13,15,22-23,25-26,29-34H2,1-12H3 |
| InChI Key | OKYZPPPUAQTHME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C75H114O27 |
| Molecular Weight | 1447.70 g/mol |
| Exact Mass | 1446.75474836 g/mol |
| Topological Polar Surface Area (TPSA) | 435.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [6-[6-[7-(3-Acetyloxy-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriaconta-17,23-dien-14-yl)-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] 5-(5,8-dioxonaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e0267b80-85cc-11ee-ae98-0dc812695b25.jpg "2D Structure of [6-[6-[7-(3-Acetyloxy-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriaconta-17,23-dien-14-yl)-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] 5-(5,8-dioxonaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7577 | 75.77% |
| Caco-2 | - | 0.8598 | 85.98% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5941 | 59.41% |
| OATP2B1 inhibitior | - | 0.8676 | 86.76% |
| OATP1B1 inhibitior | + | 0.8135 | 81.35% |
| OATP1B3 inhibitior | + | 0.8795 | 87.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.9725 | 97.25% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | + | 0.8323 | 83.23% |
| CYP3A4 substrate | + | 0.7553 | 75.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.6457 | 64.57% |
| CYP2C9 inhibition | - | 0.8328 | 83.28% |
| CYP2C19 inhibition | - | 0.8246 | 82.46% |
| CYP2D6 inhibition | - | 0.8996 | 89.96% |
| CYP1A2 inhibition | - | 0.7105 | 71.05% |
| CYP2C8 inhibition | + | 0.8533 | 85.33% |
| CYP inhibitory promiscuity | - | 0.9539 | 95.39% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6526 | 65.26% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.6428 | 64.28% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8087 | 80.87% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5575 | 55.75% |
| skin sensitisation | - | 0.8176 | 81.76% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7310 | 73.10% |
| Acute Oral Toxicity (c) | III | 0.3667 | 36.67% |
| Estrogen receptor binding | + | 0.7712 | 77.12% |
| Androgen receptor binding | + | 0.7291 | 72.91% |
| Thyroid receptor binding | + | 0.6789 | 67.89% |
| Glucocorticoid receptor binding | + | 0.8174 | 81.74% |
| Aromatase binding | + | 0.6161 | 61.61% |
| PPAR gamma | + | 0.8404 | 84.04% |
| Honey bee toxicity | - | 0.6081 | 60.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL275 | Q07343 | Phosphodiesterase 4B |
480 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.31% | 91.11% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 98.94% | 97.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.92% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.49% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.58% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.40% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.92% | 91.49% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.92% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.74% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.43% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.40% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.96% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 90.61% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.50% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.03% | 92.51% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.51% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.95% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.80% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.35% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.84% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.07% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.35% | 97.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.30% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.05% | 99.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.01% | 85.31% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.56% | 93.67% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.45% | 94.80% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.42% | 97.28% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.25% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.05% | 96.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.05% | 90.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.91% | 96.38% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.75% | 94.08% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.35% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.26% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.54% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.07% | 96.21% |
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 | 72666320 |
| LOTUS | LTS0095514 |
| wikiData | Q104193471 |