Ladanetin-6-O-
PubChem CID: 50898536
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| Compound Synonyms | 1256959-27-9, Ladanetin-6-O-, A-(6 inverted exclamation marka inverted exclamation marka-O-acetyl)glucoside, CHEMBL1271925, HY-N10595, DA-54768, CS-0616335, Ladanetin-6-O-beta-6''-O- acetylglucoside, G88894, Ladanetin-6-O-I(2)-(6a(2)a?O-acetyl)glucoside, LADANETIN-6-O-BETA-(6''-O-ACETYL)GLUCOSIDE, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| 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)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C24H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIFPVGMUAPCSFJ-NZXWXYQFSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.199 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.036 |
| Compound Name | Ladanetin-6-O-, A-(6 inverted exclamation marka inverted exclamation marka-O-acetyl)glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8785416888888893 |
| Inchi | InChI=1S/C24H24O12/c1-10(25)33-9-17-19(28)21(30)22(31)24(35-17)36-23-16(32-2)8-15-18(20(23)29)13(27)7-14(34-15)11-3-5-12(26)6-4-11/h3-8,17,19,21-22,24,26,28-31H,9H2,1-2H3/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)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