(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]-10H-anthracen-9-one
PubChem CID: 101629132
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C30H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDCAYMMIVGRVHF-QTTNIMKZSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.137 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.168 |
| Compound Name | (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]-10H-anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.157672000000002 |
| Inchi | InChI=1S/C30H30O10/c31-13-16-11-19-23(18-4-1-5-20(33)24(18)27(36)25(19)21(34)12-16)30-29(38)28(37)26(35)22(40-30)14-39-10-2-3-15-6-8-17(32)9-7-15/h1-9,11-12,22-23,26,28-35,37-38H,10,13-14H2/b3-2+/t22-,23-,26-,28+,29-,30+/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC/C=C/C5=CC=C(C=C5)O)O)O)O)C=C(C=C3O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients