[(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-formyl-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
| Internal ID | 7d99a432-f79a-4152-aed7-769eb6b9e192 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-formyl-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate |
| SMILES (Canonical) | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)C=O)O)C)OC)OC(=O)N)C)C)O)OC |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(\[C@@H]([C@H](/C=C\C=C(/C(=O)NC2=CC(=C(C(=C2O)C1)C=O)O)\C)OC)OC(=O)N)/C)C)O)OC |
| InChI | InChI=1S/C29H40N2O9/c1-15-10-19-20(14-32)22(33)13-21(26(19)35)31-28(36)16(2)8-7-9-23(38-5)27(40-29(30)37)18(4)12-17(3)25(34)24(11-15)39-6/h7-9,12-15,17,23-25,27,33-35H,10-11H2,1-6H3,(H2,30,37)(H,31,36)/b9-7-,16-8-,18-12-/t15-,17+,23+,24+,25-,27+/m1/s1 |
| InChI Key | OFASSFOXVUYUFT-GCJLKVIVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H40N2O9 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.27338086 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-ormyl-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate |
![2D Structure of [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-formyl-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/aaff23a0-85da-11ee-aea4-9b6d2ab6deea.jpg "2D Structure of [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-formyl-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8286 | 82.86% |
| Caco-2 | - | 0.7943 | 79.43% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4638 | 46.38% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8726 | 87.26% |
| P-glycoprotein inhibitior | + | 0.8545 | 85.45% |
| P-glycoprotein substrate | + | 0.8712 | 87.12% |
| CYP3A4 substrate | + | 0.6950 | 69.50% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.9115 | 91.15% |
| CYP2C9 inhibition | - | 0.8419 | 84.19% |
| CYP2C19 inhibition | - | 0.8013 | 80.13% |
| CYP2D6 inhibition | - | 0.8921 | 89.21% |
| CYP1A2 inhibition | - | 0.7596 | 75.96% |
| CYP2C8 inhibition | + | 0.6799 | 67.99% |
| CYP inhibitory promiscuity | - | 0.9654 | 96.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6096 | 60.96% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9475 | 94.75% |
| Skin irritation | - | 0.8045 | 80.45% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7820 | 78.20% |
| Acute Oral Toxicity (c) | III | 0.6435 | 64.35% |
| Estrogen receptor binding | + | 0.7355 | 73.55% |
| Androgen receptor binding | + | 0.7857 | 78.57% |
| Thyroid receptor binding | + | 0.5764 | 57.64% |
| Glucocorticoid receptor binding | + | 0.8552 | 85.52% |
| Aromatase binding | + | 0.5459 | 54.59% |
| PPAR gamma | + | 0.7930 | 79.30% |
| Honey bee toxicity | - | 0.6812 | 68.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9358 | 93.58% |
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 | 99.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.26% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.55% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.69% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.09% | 85.14% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 92.61% | 95.70% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.58% | 91.07% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.08% | 98.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.88% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.51% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.45% | 93.03% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.85% | 91.38% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.76% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.52% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 84.95% | 83.65% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.83% | 85.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.42% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.13% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.09% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.77% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.27% | 94.75% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.05% | 80.00% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 81.57% | 94.05% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.56% | 94.08% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.94% | 92.68% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.34% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583969 |
| LOTUS | LTS0005163 |
| wikiData | Q75069977 |