(1R,18R,19R,20S)-19-ethenyl-16-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
PubChem CID: 44567197
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| Compound Synonyms | CHEMBL455017 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,18R,19R,20S)-19-ethenyl-16-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Is Pains | True |
| Molecular Formula | C26H30N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEZCKGRJVNYSLG-RSNGGLKUSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1R,18R,19R,20S)-19-ethenyl-16-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.195 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 514.195 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4626922000000007 |
| Inchi | InChI=1S/C26H30N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(33)18(14)24(34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-6,11,14,16-17,20-22,25-27,29-32,34H,1,7-10H2/t11-,14+,16-,17-,20-,21+,22-,25+,26+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=C(O[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=CC=C6N4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nauclea Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients