(7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26E)-4,10,14,20,34-pentahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30(34)-decaene-6,18,28,31,32-pentone
| Internal ID | e4e58a39-d1c3-4c87-b82a-aebaa1f0676d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26E)-4,10,14,20,34-pentahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30(34)-decaene-6,18,28,31,32-pentone |
| SMILES (Canonical) | CC1C=CC=CC=CC(=O)NC2=C(C3=C(C(=C(C(=C3)C)O)C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC1O)C)O)C)O)C)C)C(=O)C2=O)O |
| SMILES (Isomeric) | C[C@H]1/C=C\C=C/C=C/C(=O)NC2=C(C3=C(C(=C(C(=C3)C)O)C(=O)/C(=C/[C@@H]([C@H]([C@H](/C=C\[C@H](C/C=C(\C(=O)C[C@@H]1O)/C)O)C)O)C)/C)C(=O)C2=O)O |
| InChI | InChI=1S/C39H45NO10/c1-20-11-9-7-8-10-12-30(44)40-33-37(48)27-18-25(6)36(47)32(31(27)38(49)39(33)50)35(46)24(5)17-23(4)34(45)22(3)14-16-26(41)15-13-21(2)29(43)19-28(20)42/h7-14,16-18,20,22-23,26,28,34,41-42,45,47-48H,15,19H2,1-6H3,(H,40,44)/b8-7-,11-9-,12-10+,16-14-,21-13-,24-17+/t20-,22-,23-,26-,28-,34-/m0/s1 |
| InChI Key | VMGZUMXAOXKLLT-JCSLSUOQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H45NO10 |
| Molecular Weight | 687.80 g/mol |
| Exact Mass | 687.30434663 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| J-000664 |
![2D Structure of (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26E)-4,10,14,20,34-pentahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30(34)-decaene-6,18,28,31,32-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/4af8a6c0-825f-11ee-892c-855f29ed01ff.jpg "2D Structure of (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26E)-4,10,14,20,34-pentahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30(34)-decaene-6,18,28,31,32-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.8460 | 84.60% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5865 | 58.65% |
| OATP2B1 inhibitior | + | 0.7236 | 72.36% |
| OATP1B1 inhibitior | + | 0.8287 | 82.87% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9565 | 95.65% |
| P-glycoprotein inhibitior | + | 0.7318 | 73.18% |
| P-glycoprotein substrate | + | 0.6748 | 67.48% |
| CYP3A4 substrate | + | 0.7002 | 70.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.7521 | 75.21% |
| CYP2C9 inhibition | - | 0.7972 | 79.72% |
| CYP2C19 inhibition | - | 0.7561 | 75.61% |
| CYP2D6 inhibition | - | 0.8705 | 87.05% |
| CYP1A2 inhibition | - | 0.6373 | 63.73% |
| CYP2C8 inhibition | + | 0.6616 | 66.16% |
| CYP inhibitory promiscuity | - | 0.8718 | 87.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5784 | 57.84% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | - | 0.7836 | 78.36% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7015 | 70.15% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6199 | 61.99% |
| Acute Oral Toxicity (c) | III | 0.6078 | 60.78% |
| Estrogen receptor binding | + | 0.8181 | 81.81% |
| Androgen receptor binding | + | 0.7501 | 75.01% |
| Thyroid receptor binding | + | 0.6123 | 61.23% |
| Glucocorticoid receptor binding | + | 0.7573 | 75.73% |
| Aromatase binding | + | 0.5604 | 56.04% |
| PPAR gamma | + | 0.7424 | 74.24% |
| Honey bee toxicity | - | 0.7486 | 74.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9034 | 90.34% |
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 | 98.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.37% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 97.13% | 96.21% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 95.50% | 95.52% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.46% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.70% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.92% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.87% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.59% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.52% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.43% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.27% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 85.66% | 97.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.42% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.05% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.66% | 91.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.56% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.24% | 92.94% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.00% | 95.92% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.71% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.64% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.35% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.34% | 95.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.56% | 90.08% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.15% | 88.84% |
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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| PubChem | 126455868 |
| LOTUS | LTS0048237 |
| wikiData | Q105288982 |