(4E,18E,20E)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
| Internal ID | 6946b17a-2bc4-4b77-a3d8-fe9a0649a570 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4E,18E,20E)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one |
| SMILES (Canonical) | CCCC1(C(C(CC=CC=CC(CCC2C(C(C(C3(O2)CCC(C(O3)C(C)C(CC)O)C)C)OC(=O)C=CC(C(C(C(C(C(C(C1O)O)O)OC4CCC(C(O4)C)O)O)C)O)C)C)CC(C)O)C)O)O |
| SMILES (Isomeric) | CCCC1(C(C(C/C=C/C=C/C(CCC2C(C(C(C3(O2)CCC(C(O3)C(C)C(CC)O)C)C)OC(=O)/C=C/C(C(C(C(C(C(C(C1O)O)O)O[C@H]4CC[C@H]([C@H](O4)C)O)O)C)O)C)C)CC(C)O)C)O)O |
| InChI | InChI=1S/C54H94O16/c1-12-26-53(65)51(63)31(5)17-15-14-16-18-38(28-32(6)55)20-22-41-34(8)49(36(10)54(69-41)27-25-30(4)48(70-54)33(7)39(56)13-2)67-42(58)23-19-29(3)44(59)35(9)45(60)50(46(61)47(62)52(53)64)68-43-24-21-40(57)37(11)66-43/h14-16,18-19,23,29-41,43-52,55-57,59-65H,12-13,17,20-22,24-28H2,1-11H3/b15-14+,18-16+,23-19+/t29?,30?,31?,32?,33?,34?,35?,36?,37-,38?,39?,40-,41?,43+,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m1/s1 |
| InChI Key | ZJMNECRCNSUGSV-YFWSPCHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H94O16 |
| Molecular Weight | 999.30 g/mol |
| Exact Mass | 998.65418691 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (4E,18E,20E)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/b581c160-801f-11ee-8e1c-8db716459730.jpg "2D Structure of (4E,18E,20E)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7071 | 70.71% |
| Caco-2 | - | 0.8741 | 87.41% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6862 | 68.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7587 | 75.87% |
| OATP1B3 inhibitior | - | 0.3642 | 36.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9726 | 97.26% |
| P-glycoprotein inhibitior | + | 0.7443 | 74.43% |
| P-glycoprotein substrate | + | 0.7845 | 78.45% |
| CYP3A4 substrate | + | 0.7297 | 72.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8936 | 89.36% |
| CYP3A4 inhibition | - | 0.7678 | 76.78% |
| CYP2C9 inhibition | - | 0.9252 | 92.52% |
| CYP2C19 inhibition | - | 0.8605 | 86.05% |
| CYP2D6 inhibition | - | 0.9553 | 95.53% |
| CYP1A2 inhibition | - | 0.9348 | 93.48% |
| CYP2C8 inhibition | + | 0.7627 | 76.27% |
| CYP inhibitory promiscuity | - | 0.9654 | 96.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6972 | 69.72% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.5329 | 53.29% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8189 | 81.89% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5394 | 53.94% |
| skin sensitisation | - | 0.8637 | 86.37% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8115 | 81.15% |
| Acute Oral Toxicity (c) | III | 0.3790 | 37.90% |
| Estrogen receptor binding | + | 0.8153 | 81.53% |
| Androgen receptor binding | + | 0.6903 | 69.03% |
| Thyroid receptor binding | + | 0.5956 | 59.56% |
| Glucocorticoid receptor binding | + | 0.7232 | 72.32% |
| Aromatase binding | + | 0.5182 | 51.82% |
| PPAR gamma | + | 0.7970 | 79.70% |
| Honey bee toxicity | - | 0.6599 | 65.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 | 98.92% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.56% | 90.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.02% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.87% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.80% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.45% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.84% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.39% | 89.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.91% | 93.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.81% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.70% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.11% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.09% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.93% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.79% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.49% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.51% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.37% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.73% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.11% | 94.73% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 82.89% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.63% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.57% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.91% | 95.89% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.92% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.76% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.21% | 100.00% |
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 | 10102508 |
| LOTUS | LTS0023212 |
| wikiData | Q75067026 |