Agarotetrol
PubChem CID: 13606036
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| Compound Synonyms | Agarotetrol, 69809-22-9, Agarotetrol (AHl), (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one, (5S)-5,6,7,8-Tetrahydro-5alpha,6beta,7beta,8alpha-tetrahydroxy-2-(2-phenylethyl)-4H-1-benzopyran-4-one, Agarotetrol(AHl), CHEBI:189508, HY-N1468, s3263, AKOS030573564, AC-34099, DA-70635, MS-24698, CS-0016961, (5S,6R,7R,8S)-5,6,7,8-Tetrahydroxy-2-phenethyl-5,6,7,8-tetrahydro-4H-chromen-4-one, (5s,6r,7r,8s)-5,6,7,8-tetrahydroxy 2-(2-phenylethyl)-5,6,7,8-tetrahydro-4h-chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CCC2CCCCC2)CC2CCCCC12 |
| Deep Smiles | O[C@@H][C@H]O)[C@@H]O)cc[C@H]6O))occc6=O)))CCcccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CC(CCC2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O6 |
| Scaffold Graph Node Bond Level | O=c1cc(CCc2ccccc2)oc2c1CCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWMIROLCTHMEEO-JJXSEGSLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.786 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.552 |
| Synonyms | (5s,6r,7s,8r)-2-(2-phenylethyl)-5e', 6e,7e, 8e'-tetrahydroxy-5,6,7,8-tetrahydrochromone (agarotetrol), agarotetrol |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, coc |
| Compound Name | Agarotetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.5023019565217393 |
| Inchi | InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15+,16-/m0/s1 |
| Smiles | C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:ISBN:9788172360818