Alvaradoin E
PubChem CID: 16736655
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| Compound Synonyms | alvaradoin E, CHEBI:65390, (10S)-C-(1-O-acetyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one, (5S)-1-O-acetyl-5-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-alpha-L-lyxopyranose, [(2S,3R,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate, ((2S,3R,4R,5R,6S)-6-((9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-3,4,5-trihydroxyoxan-2-yl) acetate, (5S)-1-O-acetyl-5-((9S)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl)-alpha-L-lyxopyranose, CHEMBL549820, Q27133835, (10S)-C-(1-O-Acetyl)-b-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one, (10S)-C-(1-O-Acetyl)-I2-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one, 872702-62-0 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANCSMTDJGPZSRP-ZKQYTOOUSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.707 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.776 |
| Compound Name | Alvaradoin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.384487412903227 |
| Inchi | InChI=1S/C22H22O9/c1-8-6-11-14(21-19(28)18(27)20(29)22(31-21)30-9(2)23)10-4-3-5-12(24)15(10)17(26)16(11)13(25)7-8/h3-7,14,18-22,24-25,27-29H,1-2H3/t14-,18+,19+,20+,21-,22+/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)O)O)C=CC=C3O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alvaradoa Haitiensis (Plant) Rel Props:Source_db:npass_chem_all