Pedaliin 6''-acetate
PubChem CID: 52946742
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| Compound Synonyms | Pedaliin 6''-acetate, 160789-41-3, Pedaliin-6'-Acetate, CHEMBL1272142, HY-N10642, DA-56663, CS-0621350, G88897, [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 | 864.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C24H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCWFMVZRISJKEB-NZXWXYQFSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.179 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.333 |
| Compound Name | Pedaliin 6''-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 | -2.742046600000001 |
| Inchi | InChI=1S/C24H24O13/c1-9(25)34-8-17-19(29)21(31)22(32)24(36-17)37-23-16(33-2)7-15-18(20(23)30)13(28)6-14(35-15)10-3-4-11(26)12(27)5-10/h3-7,17,19,21-22,24,26-27,29-32H,8H2,1-2H3/t17-,19-,21+,22-,24+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all