Maslinic lactone
PubChem CID: 184931
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| Compound Synonyms | Maslinic lactone, 89117-87-3, Oleanan-28-oic acid, 2,3,13-trihydroxy-, gamma-lactone, (2alpha,3beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC3C2CCC2C3CCC3C2CCC12CCCCC32 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@]C)CC[C@H]6O))C)COC=O)CCCCC[C@H]%12[C@]CC%14))C)[C@]6C)CC%10)))))))O))CCCC6))C)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCC2CCCC3C2CCC2C3CCC3C2CCC12CCCCC32 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (6R,7R,9R,13R,14R,18S,25S)-6,7,17-trihydroxy-5,9,13,20,20,25-hexamethyl-3-oxahexacyclo[11.9.3.01,18.05,10.09,14.017,25]pentacosan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O5 |
| Scaffold Graph Node Bond Level | O=C1OCC2CCCC3C2CCC2C3CCC3C2CCC12CCCCC32 |
| Inchi Key | LCZCZLBAOZHACV-KMEXWRGHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | maslinic lactone |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Maslinic lactone |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O5/c1-24(2)11-13-29-14-12-28(6)27(5)9-7-19-25(3,20(27)8-10-30(28,34)21(29)16-24)15-18(31)22(32)26(19,4)17-35-23(29)33/h18-22,31-32,34H,7-17H2,1-6H3/t18-,19?,20-,21+,22+,25+,26?,27-,28+,29?,30?/m1/s1 |
| Smiles | C[C@@]12CCC3[C@]4([C@H]1CCC5([C@]2(CCC6([C@@H]5CC(CC6)(C)C)C(=O)OCC3([C@H]([C@@H](C4)O)O)C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Terminalia Alata (Plant) Rel Props:Reference:ISBN:9788185042114