[(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID: 23955895
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4176025, MEGxp0_001377, ACon1_001562, BDBM50280375, NCGC00180379-01, BRD-K41588949-001-01-2, NCGC00180379-02![(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C24H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQTSPIMCWRYNFT-OZKUPCRYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.495 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.384 |
| Compound Name | [(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 520.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.513646600000001 |
| Inchi | InChI=1S/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3/t8-,18-,19+,20-,24-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Source_db:cmaup_ingredients