[(2R,3S,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 101629131
Connections displayed (default: 10).
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C30H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWGCMMINSKNONQ-IWTSKDHTSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.151 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.98 |
| Compound Name | [(2R,3S,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2299446487804895 |
| Inchi | InChI=1S/C30H28O11/c31-12-15-10-18-23(17-2-1-3-19(33)24(17)27(37)25(18)20(34)11-15)30-29(39)28(38)26(36)21(41-30)13-40-22(35)9-6-14-4-7-16(32)8-5-14/h1-11,21,23,26,28-34,36,38-39H,12-13H2/b9-6+/t21-,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(=O)/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