(1aS,2aS,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one
PubChem CID: 101289823
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CC3CC2C1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | OC[C@@]C[C@@H]OC=O)C=C5[C@@H][C@@H]9O%10))O)))CCC=CC)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1CC2CC3OC3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,2aS,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2CC3OC3CC2O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LQGGFVAMWSRTCC-NHULGOKLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.663 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.723 |
| Synonyms | paniculide-b |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)COC1=O, CC=C(C)C, CO, C[C@@]1(C)O[C@H]1C |
| Compound Name | (1aS,2aS,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| 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 | -1.4462840000000001 |
| Inchi | InChI=1S/C15H20O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,12-13,16-17H,3,5-7H2,1-2H3/t10-,12-,13-,15-/m0/s1 |
| Smiles | CC(=CCCC1=C2[C@H](C[C@@]3([C@H]([C@H]2O)O3)CO)OC1=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all