[(2R,3S,6S)-6-[(2S,3R,4R,6R)-6-[(3S,4R,5R,6R,7S,8S)-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19E,21S,22R,24R,28R,31R,32S,34R,36S)-3,5,7,11,22,24,28,32,34,36-decahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-en-16-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] (2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
| Internal ID | 5b2e097a-7caf-4156-b49c-584cb3d6fe32 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2R,3S,6S)-6-[(2S,3R,4R,6R)-6-[(3S,4R,5R,6R,7S,8S)-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19E,21S,22R,24R,28R,31R,32S,34R,36S)-3,5,7,11,22,24,28,32,34,36-decahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-en-16-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] (2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate |
| SMILES (Canonical) | CCC(C(C)C(C(C)C(C(C)C1C(C2C(O2)C(CCCC(CC(CC(CC3CC(CC(O3)(C(=O)C(C(CCC(CCCC(CC(C(C=CC(=O)O1)C)O)O)O)C)O)O)O)O)O)O)O)C)O)O)OC4CC(C(C(O4)C)OC5CCC(C(O5)C)OC(=O)C(C)C(C6=CC7=C(C=C6)C(=O)C(=CC7=O)C)O)(C)O |
| SMILES (Isomeric) | CC[C@@H]([C@H](C)[C@@H]([C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@H]([C@H]2[C@@H](O2)[C@H](CCC[C@H](C[C@H](C[C@@H](C[C@@H]3C[C@@H](C[C@@](O3)(C(=O)[C@H]([C@@H](CC[C@@H](CCC[C@H](C[C@H]([C@H](/C=C/C(=O)O1)C)O)O)O)C)O)O)O)O)O)O)O)C)O)O)O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)O[C@H]5CC[C@@H]([C@H](O5)C)OC(=O)[C@H](C)[C@@H](C6=CC7=C(C=C6)C(=O)C(=CC7=O)C)O)(C)O |
| InChI | InChI=1S/C77H122O27/c1-13-60(99-64-36-76(12,95)74(46(11)98-64)102-63-27-25-61(45(10)97-63)100-75(94)43(8)69(92)47-22-24-55-56(29-47)59(86)28-39(4)65(55)88)40(5)67(90)41(6)68(91)42(7)70-44(9)71-72(103-71)57(84)19-15-18-49(79)30-51(81)31-52(82)32-54-33-53(83)35-77(96,104-54)73(93)66(89)38(3)20-23-48(78)16-14-17-50(80)34-58(85)37(2)21-26-62(87)101-70/h21-22,24,26,28-29,37-38,40-46,48-54,57-58,60-61,63-64,66-72,74,78-85,89-92,95-96H,13-20,23,25,27,30-36H2,1-12H3/b26-21+/t37-,38+,40-,41+,42-,43+,44+,45+,46-,48+,49+,50+,51+,52-,53-,54+,57-,58+,60-,61-,63-,64-,66-,67-,68-,69-,70+,71-,72-,74+,76+,77+/m0/s1 |
| InChI Key | GJWFVOXNSBRFLN-KDXOYIOOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C77H122O27 |
| Molecular Weight | 1479.80 g/mol |
| Exact Mass | 1478.81734861 g/mol |
| Topological Polar Surface Area (TPSA) | 446.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,6S)-6-[(2S,3R,4R,6R)-6-[(3S,4R,5R,6R,7S,8S)-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19E,21S,22R,24R,28R,31R,32S,34R,36S)-3,5,7,11,22,24,28,32,34,36-decahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-en-16-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] (2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/227b0fe0-83c9-11ee-bf77-9558895e245f.jpg "2D Structure of [(2R,3S,6S)-6-[(2S,3R,4R,6R)-6-[(3S,4R,5R,6R,7S,8S)-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19E,21S,22R,24R,28R,31R,32S,34R,36S)-3,5,7,11,22,24,28,32,34,36-decahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-en-16-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] (2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9449 | 94.49% |
| Caco-2 | - | 0.8593 | 85.93% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6654 | 66.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8073 | 80.73% |
| OATP1B3 inhibitior | + | 0.8185 | 81.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9596 | 95.96% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.8540 | 85.40% |
| CYP3A4 substrate | + | 0.7550 | 75.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | + | 0.5709 | 57.09% |
| CYP2C9 inhibition | - | 0.8038 | 80.38% |
| CYP2C19 inhibition | - | 0.7966 | 79.66% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.7894 | 78.94% |
| CYP2C8 inhibition | + | 0.8528 | 85.28% |
| CYP inhibitory promiscuity | - | 0.8386 | 83.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6724 | 67.24% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.5981 | 59.81% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7658 | 76.58% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8456 | 84.56% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8527 | 85.27% |
| Acute Oral Toxicity (c) | III | 0.3609 | 36.09% |
| Estrogen receptor binding | + | 0.7534 | 75.34% |
| Androgen receptor binding | + | 0.7479 | 74.79% |
| Thyroid receptor binding | + | 0.6776 | 67.76% |
| Glucocorticoid receptor binding | + | 0.8215 | 82.15% |
| Aromatase binding | + | 0.6732 | 67.32% |
| PPAR gamma | + | 0.8365 | 83.65% |
| Honey bee toxicity | - | 0.5991 | 59.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5348 | 53.48% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.61% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.76% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.76% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.39% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.17% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.25% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.71% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.42% | 86.33% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 94.71% | 95.52% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.56% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.51% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.05% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.46% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.45% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.20% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.00% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.77% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.65% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.62% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.92% | 97.14% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.51% | 97.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.77% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.75% | 94.73% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.32% | 90.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.05% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.81% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.12% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.01% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.90% | 97.79% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.67% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.60% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.49% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.26% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.12% | 96.90% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.11% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.91% | 99.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.51% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.21% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.19% | 95.58% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.07% | 97.28% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.81% | 95.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.50% | 96.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.39% | 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 | 162645011 |
| LOTUS | LTS0147461 |
| wikiData | Q105009581 |