Valechlorine
PubChem CID: 71522011
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| Compound Synonyms | Valechlorine, 51771-49-4, [(1S,6S,7S,7aS)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate, SCHEMBL26561954, DTXSID101101121, HY-N4120, AKOS037514498, FS-7075, DA-78816, CS-0032133, (1S,6S,7S,7aS)-4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7aH-cyclopenta[c]pyran-6-yl 3-methylbutanoate, 1,1a(2)-[(1S,6S,7S,7aS)-4-[(Acetyloxy)methyl]-7-(chloromethyl)-1,6,7,7a-tetrahydro-7-hydroxycyclopenta[c]pyran-1,6-diyl] bis(3-methylbutanoate) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | ClC[C@@]O)[C@@H]OC=O)CCC)C)))))C=C[C@@H]5[C@@H]OC=C6COC=O)C)))))))OC=O)CCC)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCOCC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,6S,7S,7aS)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H31ClO8 |
| Scaffold Graph Node Bond Level | C1=CC2=CCCC2CO1 |
| Inchi Key | HHVCVAIASNFMBE-KVJIRVJXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | valechlorin, valechlorine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(=O)O[C@H]1CC(=CC)C(C)=CO1, CCl, CO, COC(C)=O |
| Compound Name | Valechlorine |
| Exact Mass | 458.171 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.171 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.9 |
| 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 |
| Inchi | InChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@]1(CCl)O)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729