[6-[8-(3-Acetyloxy-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-14-yl)-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] 3,4-dihydroxybenzoate
| Internal ID | 127ababc-d697-4cbd-8d78-008d2b02b747 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [6-[8-(3-acetyloxy-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-14-yl)-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] 3,4-dihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H100O24/c1-12-48(82-51-28-49(57(79-11)36(9)80-51)83-61(77)38-20-21-42(65)46(69)23-38)32(5)53(73)33(6)54(74)34(7)55-35(8)56-58(85-56)43(66)18-14-17-39(64)24-40(81-37(10)63)25-41-26-47(70)59(75)62(78,86-41)60(76)52(72)31(4)16-13-15-29(2)44(67)27-45(68)30(3)19-22-50(71)84-55/h19-23,29-36,39-41,43-45,47-49,51-59,64-70,72-75,78H,12-18,24-28H2,1-11H3 |
| InChI Key | ABBFMUJAOCZWJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H100O24 |
| Molecular Weight | 1229.40 g/mol |
| Exact Mass | 1228.66045405 g/mol |
| Topological Polar Surface Area (TPSA) | 388.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [6-[8-(3-Acetyloxy-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-14-yl)-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] 3,4-dihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9477bb20-7fa7-11ee-a50d-bf6fec81377d.jpg "2D Structure of [6-[8-(3-Acetyloxy-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-14-yl)-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] 3,4-dihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6555 | 65.55% |
| Caco-2 | - | 0.8623 | 86.23% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6573 | 65.73% |
| OATP2B1 inhibitior | - | 0.8682 | 86.82% |
| OATP1B1 inhibitior | + | 0.8009 | 80.09% |
| OATP1B3 inhibitior | - | 0.2452 | 24.52% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9631 | 96.31% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8325 | 83.25% |
| CYP3A4 substrate | + | 0.7498 | 74.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | + | 0.5711 | 57.11% |
| CYP2C9 inhibition | - | 0.8630 | 86.30% |
| CYP2C19 inhibition | - | 0.7797 | 77.97% |
| CYP2D6 inhibition | - | 0.9102 | 91.02% |
| CYP1A2 inhibition | - | 0.8028 | 80.28% |
| CYP2C8 inhibition | + | 0.8235 | 82.35% |
| CYP inhibitory promiscuity | - | 0.9604 | 96.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6816 | 68.16% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8979 | 89.79% |
| Skin irritation | - | 0.7199 | 71.99% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7732 | 77.32% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8554 | 85.54% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7428 | 74.28% |
| Acute Oral Toxicity (c) | III | 0.3718 | 37.18% |
| Estrogen receptor binding | + | 0.7907 | 79.07% |
| Androgen receptor binding | + | 0.6981 | 69.81% |
| Thyroid receptor binding | + | 0.6907 | 69.07% |
| Glucocorticoid receptor binding | + | 0.8164 | 81.64% |
| Aromatase binding | + | 0.6337 | 63.37% |
| PPAR gamma | + | 0.8363 | 83.63% |
| Honey bee toxicity | - | 0.6209 | 62.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.29% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.94% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.45% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.52% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.70% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.50% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.85% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.81% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.53% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.22% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.68% | 83.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.98% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.70% | 91.49% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.27% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.67% | 97.05% |
| CHEMBL204 | P00734 | Thrombin | 86.58% | 96.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.96% | 91.19% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.75% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.30% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.66% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.64% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.63% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.29% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.26% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.01% | 92.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.98% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.86% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.81% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.30% | 98.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.97% | 97.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.79% | 96.95% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.00% | 96.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.29% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163061647 |
| LOTUS | LTS0000371 |
| wikiData | Q103815966 |