Angelitriol
PubChem CID: 10017318
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| Compound Synonyms | Angelitriol, CHEBI:132402, 7-methoxy-6-[(1R,2S)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one, 7-methoxy-6-[(1R,2S)-1,2,3-trihydroxy-3-methylbutyl]-2H-chromen-2-one, 7-methoxy-6-((1R,2S)-1,2,3-trihydroxy-3-methylbutyl)-2H-chromen-2-one, 7-methoxy-6-((1R,2S)-1,2,3-trihydroxy-3-methylbutyl)chromen-2-one, Q27225563 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 7-methoxy-6-[(1R,2S)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCSZTTAMZGNQNB-KGLIPLIRSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.408 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.443 |
| Compound Name | Angelitriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9025595523809519 |
| Inchi | InChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14+/m1/s1 |
| Smiles | CC(C)([C@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients