[(3aR,4S,6aR,8S,9S,9aR,9bR)-8-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID: 102090415
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC(C)C3CCCC32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OCC=C)C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@@H][C@H]C5)O))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(C)C(O)OC2C2CCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4S,6aR,8S,9S,9aR,9bR)-8-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O6 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(=C)C(=O)OC2C2CCCC12 |
| Inchi Key | LUUQJBCYJIHGPD-PDGWKQKYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | muricatin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CO |
| Compound Name | [(3aR,4S,6aR,8S,9S,9aR,9bR)-8-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h10,12-17,20-21H,1-2,4-7H2,3H3/t10-,12+,13+,14+,15+,16-,17-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](CC2=C)OC(=O)C(=C)CO)C(=C)C(=O)O3)O |
| 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 Ipomoea Mauritiana (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Turbinata (Plant) Rel Props:Reference:ISBN:9788185042053