[(2S,3R,4S,5R,6R)-2-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
PubChem CID: 44575694
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| Compound Synonyms | CHEMBL499694, SCHEMBL23522433 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C29H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUDKIFFLIMSULN-LQSUUQPMSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -3.437 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.56 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 620.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6729901818181845 |
| Inchi | InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)33)22(36)13-5-4-12(32)6-14(13)21(15)35)42-29-27(26(41-11(3)31)23(37)17(8-30)43-29)44-28-25(39)24(38)20(34)10(2)40-28/h4-7,10,17,20,23-30,32-34,37-39H,8H2,1-3H3/t10-,17-,20-,23-,24+,25+,26+,27-,28+,29-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)OC(=O)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all