methyl (2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoate
PubChem CID: 66552684
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C26H33NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPGCOIVTFNMDTA-DBXUSRIBSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.448 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.23 |
| Compound Name | methyl (2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 519.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 519.21 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 519.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.965191400000001 |
| Inchi | InChI=1S/C26H33NO10/c1-3-15-16-9-10-27(18(24(33)34-2)11-14-7-5-4-6-8-14)23(32)17(16)13-35-25(15)37-26-22(31)21(30)20(29)19(12-28)36-26/h3-8,13,15-16,18-22,25-26,28-31H,1,9-12H2,2H3/t15-,16+,18+,19-,20-,21+,22-,25+,26+/m1/s1 |
| Smiles | COC(=O)[C@H](CC1=CC=CC=C1)N2CC[C@H]3[C@H]([C@@H](OC=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients