(1S,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[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
PubChem CID: 44567198
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| Compound Synonyms | CHEMBL507928 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,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[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C26H28N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVRKDOXEAXVZGI-PUJBYMOASA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1S,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[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 528.174 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7846236421052635 |
| Inchi | InChI=1S/C26H28N2O10/c1-2-10-12-7-15-18-13(19(30)11-5-3-4-6-14(11)27-18)8-28(15)23(34)17(12)24(35)37-25(10)38-26-22(33)21(32)20(31)16(9-29)36-26/h2-6,10,12,15-16,20-22,25-26,29,31-33,35H,1,7-9H2,(H,27,30)/t10-,12+,15+,16-,20-,21+,22-,25+,26+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=C(O[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C(=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 Ophiorrhiza Liukiuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Pumila (Plant) Rel Props:Source_db:cmaup_ingredients