(3S)-Secundiflorol H
PubChem CID: 46881083
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| Compound Synonyms | (3S)-secundiflorol H, CHEMBL1088033, (3S)-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one, 1201493-91-5 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCQMNUJRSNCWDM-SNVBAGLBSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.818 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.272 |
| Compound Name | (3S)-Secundiflorol H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7308847636363636 |
| Inchi | InChI=1S/C16H14O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-6,10,17-19H,7H2,1H3/t10-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2COC3=CC(=CC(=C3C2=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all